[5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 387607
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1c(n[nH]c1)C1CCCCC1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1c[nH]nc1C1CCCCC1)CC
• InChI: InChI=1S/C19H27N5O2/c1-2-24-17-8-9-23(11-15(17)16(12-25)22-24)19(26)14-10-20-21-18(14)13-6-4-3-5-7-13/h10,13,25H,2-9,11-12H2,1H3,(H,20,21)
• InChIKey: HWUBMDCZRICOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: {5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.170374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.374624
• LogD (pH = 7.4): 1.3746713
• Log P: 1.3747461
• 摩尔折射率: 112.2667 cm^3
• 极化性: 37.496418 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4