{1-ethyl-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 477536
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1cc(n[nH]1)c1n(ccc1)C)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1cccn1C)CC
• InChI: InChI=1S/C18H22N6O2/c1-3-24-16-6-8-23(10-12(16)15(11-25)21-24)18(26)14-9-13(19-20-14)17-5-4-7-22(17)2/h4-5,7,9,25H,3,6,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: UNPYGHVMIBBFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-ethyl-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-ethyl-5-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: (1-ethyl-5-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 9.342627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3064289
• LogD (pH = 7.4): 0.3017044
• Log P: 0.30651176
• 摩尔折射率: 110.6477 cm^3
• 极化性: 37.64766 Å^3
• 极化表面积: 91.97 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: -1.26
• LOG S: -2.02
• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 4