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

• ChemBase编号: 652711
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ccc1)cccc2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc2c1cccc2)C)NC1CCCC1
• InChI: InChI=1S/C24H28N4O/c1-27-22-13-14-28(15-18-9-6-8-17-7-2-5-12-20(17)18)16-21(22)23(26-27)24(29)25-19-10-3-4-11-19/h2,5-9,12,19H,3-4,10-11,13-16H2,1H3,(H,25,29)
• InChIKey: ABJQRQKJDRFIFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2839286
• LogD (pH = 7.4): 3.0239778
• Log P: 3.6025093
• 摩尔折射率: 127.8807 cm^3
• 极化性: 45.422802 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4