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

• ChemBase编号: 769557
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1cc(n[nH]1)c1oc(cc1)C)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1ccc(o1)C)CC
• InChI: InChI=1S/C18H21N5O3/c1-3-23-16-6-7-22(9-12(16)15(10-24)21-23)18(25)14-8-13(19-20-14)17-5-4-11(2)26-17/h4-5,8,24H,3,6-7,9-10H2,1-2H3,(H,19,20)
• InChIKey: ZJJHSOMANRPZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-ethyl-5-[3-(5-methylfuran-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-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: (1-ethyl-5-{[3-(5-methyl-2-furyl)-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

Provided by Chembridge

• Log P: -0.63
• LOG S: -2.56
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 108.6553 cm^3
• 极化性: 36.84499 Å^3
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.661368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34245357
• LogD (pH = 7.4): 0.32017714
• Log P: 0.34275842