N-cyclopentyl-1-(2-methylpropyl)-5-[2-(1H-pyrazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 315922
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: c12c(nn(c1CCN(C(=O)c1c(n3nccc3)cccc1)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccccc1n1cccn1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C26H32N6O2/c1-18(2)16-32-23-12-15-30(17-21(23)24(29-32)25(33)28-19-8-3-4-9-19)26(34)20-10-5-6-11-22(20)31-14-7-13-27-31/h5-7,10-11,13-14,18-19H,3-4,8-9,12,15-17H2,1-2H3,(H,28,33)
• InChIKey: BBXUYJCQSGVMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-5-[2-(1H-pyrazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-5-[2-(pyrazol-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-[2-(1H-pyrazol-1-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.10557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2996929
• LogD (pH = 7.4): 3.2997491
• Log P: 3.2997499
• 摩尔折射率: 143.8655 cm^3
• 极化性: 50.044674 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -7.04
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5