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

• ChemBase编号: 572202
• 分子式: C23H33N5OS
• 平均质量: 427.60602
• 单一同位素质量: 427.2405817
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(cc1)CN1CCCC1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(s1)CN1CCCC1)C)NC1CCCC1
• InChI: InChI=1S/C23H33N5OS/c1-26-21-10-13-28(15-19-9-8-18(30-19)14-27-11-4-5-12-27)16-20(21)22(25-26)23(29)24-17-6-2-3-7-17/h8-9,17H,2-7,10-16H2,1H3,(H,24,29)
• InChIKey: OEHGYQNFNBDUNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.359715
• LogD (pH = 7.4): 1.298229
• Log P: 3.0055475
• 摩尔折射率: 134.1882 cm^3
• 极化性: 46.55211 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 3.02
• LOG S: -4.72
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6