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

• ChemBase编号: 593169
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CCC(C)C
• InChI: InChI=1S/C22H29N5O2/c1-4-29-22(28)21-16-13-26(11-10-19(16)27(25-21)12-9-15(2)3)14-20-23-17-7-5-6-8-18(17)24-20/h5-8,15H,4,9-14H2,1-3H3,(H,23,24)
• InChIKey: ZVFYZLBNTZBVKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0864007
• LogD (pH = 7.4): 3.3108053
• Log P: 3.314642
• 摩尔折射率: 124.4758 cm^3
• 极化性: 44.529648 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.32
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5