methyl 2-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate

• ChemBase编号: 522999
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC(=O)OC)C(=O)N1CCCC1
• Canonical SMILES: COC(=O)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-28-19(26)15-23-12-9-18-17(14-23)20(21(27)24-10-5-6-11-24)22-25(18)13-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3
• InChIKey: WYNPRYDFFMAQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate
• IUPAC传统名: methyl 2-[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate
• 别名: methyl [1-benzyl-3-(1-pyrrolidinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4152174
• LogD (pH = 7.4): 1.5103236
• Log P: 1.5116816
• 摩尔折射率: 118.3087 cm^3
• 极化性: 40.514202 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.93
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5