5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 557327
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c2CN(C(=O)c3c(n[nH]c3)C3CCCCC3)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C19H26N6O2/c1-24(2)19(27)17-14-11-25(9-8-15(14)21-23-17)18(26)13-10-20-22-16(13)12-6-4-3-5-7-12/h10,12H,3-9,11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: LKUIETFGUJPRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.260183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2638646
• LogD (pH = 7.4): 1.2633958
• Log P: 1.2639827
• 摩尔折射率: 104.5082 cm^3
• 极化性: 37.986908 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.77
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3