methyl 3-{[1-(cyclopropylmethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase编号: 516572
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)CC1CC1
• InChI: InChI=1S/C24H28N6O3/c1-33-21(31)7-9-27-24(32)23-18-15-29(12-8-20(18)30(28-23)13-16-5-6-16)14-17-3-2-4-19-22(17)26-11-10-25-19/h2-4,10-11,16H,5-9,12-15H2,1H3,(H,27,32)
• InChIKey: WUJULODDHBBFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(5-quinoxalinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.10705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47576213
• LogD (pH = 7.4): 1.0134271
• Log P: 1.2256305
• 摩尔折射率: 133.9048 cm^3
• 极化性: 48.070763 Å^3
• 极化表面积: 102.24 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: 1.65
• LOG S: -4.85
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8