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

• ChemBase编号: 541534
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12c(nn(c1CCN(C2)Cc1ccncc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1ccncc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)13-27-20-9-12-26(14-17-7-10-23-11-8-17)15-19(20)21(25-27)22(28)24-18-5-3-4-6-18/h7-8,10-11,16,18H,3-6,9,12-15H2,1-2H3,(H,24,28)
• InChIKey: VAXGFZBGNRGSMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.221276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3891242
• LogD (pH = 7.4): 2.5563097
• Log P: 2.6396632
• 摩尔折射率: 123.0178 cm^3
• 极化性: 42.515114 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5