ethyl 5-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 392790
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1cnc2c1cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C19H21N5O3/c1-3-27-19(26)18-13-10-23(9-8-15(13)22(2)21-18)17(25)11-24-12-20-14-6-4-5-7-16(14)24/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: ZAYZEVTUYFKLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(1,3-benzodiazol-1-yl)acetyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-benzimidazol-1-ylacetyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7558456
• LogD (pH = 7.4): 1.025816
• Log P: 1.0312295
• 摩尔折射率: 110.7808 cm^3
• 极化性: 38.773426 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.04
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 3