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

• ChemBase编号: 443218
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(C(=O)C1)CC(C)C)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C26H34N6O3/c1-17(2)13-31-15-19(11-23(31)33)26(35)30-10-8-22-21(16-30)24(29-32(22)14-18-6-7-18)25(34)28-12-20-5-3-4-9-27-20/h3-5,9,17-19H,6-8,10-16H2,1-2H3,(H,28,34)
• InChIKey: LVVPBOWDSABDTG-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-(pyridin-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-(pyridin-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-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6019998
• LogD (pH = 7.4): 0.6197379
• Log P: 0.6199693
• 摩尔折射率: 142.8924 cm^3
• 极化性: 50.15957 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: 1.96
• LOG S: -4.68
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 7