methyl 3-[3-(cyclopropylcarbamoyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

• ChemBase编号: 732886
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)NC1CC1
• InChI: InChI=1S/C22H28N4O4/c1-29-17-5-3-4-15(12-17)13-26-19-8-10-25(11-9-20(27)30-2)14-18(19)21(24-26)22(28)23-16-6-7-16/h3-5,12,16H,6-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: DKEBCEXOGPYEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(cyclopropylcarbamoyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC传统名: methyl 3-[3-(cyclopropylcarbamoyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• 别名: methyl 3-[3-[(cyclopropylamino)carbonyl]-1-(3-methoxybenzyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

理论计算性质

JChem

• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.2134285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1008556
• LogD (pH = 7.4): 1.2759767
• Log P: 1.427114
• 摩尔折射率: 124.2448 cm^3
• 极化性: 43.04826 Å^3

Provided by Chembridge

• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.52