ethyl 5-(2-methoxypyridine-3-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 511497
• 分子式: C22H23N5O4
• 平均质量: 421.44912
• 单一同位素质量: 421.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)OC)C2)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccnc1OC)Cc1ccncc1
• InChI: InChI=1S/C22H23N5O4/c1-3-31-22(29)19-17-14-26(21(28)16-5-4-9-24-20(16)30-2)12-8-18(17)27(25-19)13-15-6-10-23-11-7-15/h4-7,9-11H,3,8,12-14H2,1-2H3
• InChIKey: YWSWIDLQQNVEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-methoxypyridine-3-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-methoxypyridine-3-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2-methoxy-3-pyridinyl)carbonyl]-1-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2564943
• LogD (pH = 7.4): 1.4240414
• Log P: 1.4268093
• 摩尔折射率: 125.2207 cm^3
• 极化性: 42.76389 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.78
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 4