methyl 2-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)acetate

• ChemBase编号: 639158
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c12c(nn(c1CCN(C2)CC(=O)OC)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COC(=O)CN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C24H27N5O4/c1-32-19-8-6-17(7-9-19)13-26-24(31)23-20-15-28(16-22(30)33-2)12-10-21(20)29(27-23)14-18-5-3-4-11-25-18/h3-9,11H,10,12-16H2,1-2H3,(H,26,31)
• InChIKey: BNKHYEORDBVGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)acetate
• IUPAC传统名: methyl 2-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)acetate
• 别名: methyl [3-{[(4-methoxybenzyl)amino]carbonyl}-1-(2-pyridinylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]acetate

理论计算性质

JChem

• Acid pKa: 14.0955715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1660285
• LogD (pH = 7.4): 1.3107418
• Log P: 1.3128092
• 摩尔折射率: 134.2677 cm^3
• 极化性: 46.93991 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.48
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7