N-methyl-5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 709777
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1scc(c1)CN1CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H25N5OS/c1-19-18(24)17-15-11-23(7-4-16(15)20-21-17)10-14-8-13(12-25-14)9-22-5-2-3-6-22/h8,12H,2-7,9-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: ZFQYHVGAHBWVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.495229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8941314
• LogD (pH = 7.4): -0.20824015
• Log P: 0.91076595
• 摩尔折射率: 102.4587 cm^3
• 极化性: 38.156982 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.58
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5