1-(cyclopropylmethyl)-5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 477798
• 分子式: C24H32N6O3S
• 平均质量: 484.61428
• 单一同位素质量: 484.22565991
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(C(=O)C1)CC(C)C)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1)C
• InChI: InChI=1S/C24H32N6O3S/c1-15(2)11-29-13-17(9-21(29)31)24(33)28-7-5-19-18(14-28)22(27-30(19)12-16-3-4-16)23(32)26-10-20-25-6-8-34-20/h6,8,15-17H,3-5,7,9-14H2,1-2H3,(H,26,32)
• InChIKey: DNUFNLPWKGWFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(1-isobutyl-5-oxo-3-pyrrolidinyl)carbonyl]-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7002535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48793238
• LogD (pH = 7.4): 0.48812643
• Log P: 0.48812908
• 摩尔折射率: 140.1069 cm^3
• 极化性: 48.893436 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.4
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 7