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

• ChemBase编号: 668332
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C1CCCC1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C1CCCC1)Cc1ccccc1)Cc1cscn1
• InChI: InChI=1S/C24H29N5OS/c1-27(14-19-16-31-17-25-19)24(30)23-21-15-28(20-9-5-6-10-20)12-11-22(21)29(26-23)13-18-7-3-2-4-8-18/h2-4,7-8,16-17,20H,5-6,9-15H2,1H3
• InChIKey: RAPAHKHHADWLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-cyclopentyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-cyclopentyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-cyclopentyl-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): 0.8416656
• LogD (pH = 7.4): 2.6050785
• Log P: 3.3014464
• 摩尔折射率: 135.626 cm^3
• 极化性: 47.102097 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: 3.04
• LOG S: -4.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6