5-cyclopentyl-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 410559
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C1CCCC1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C1CCCC1)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C21H29N5OS/c1-24(11-16-13-28-14-22-16)21(27)20-18-12-25(17-4-2-3-5-17)9-8-19(18)26(23-20)10-15-6-7-15/h13-15,17H,2-12H2,1H3
• InChIKey: BGNJGFDUQNUOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-cyclopentyl-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-cyclopentyl-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09182915
• LogD (pH = 7.4): 1.6703038
• Log P: 2.3575504
• 摩尔折射率: 122.9554 cm^3
• 极化性: 42.32204 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.58
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6