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

• ChemBase编号: 703950
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C22H28N4O3/c1-29-20(27)9-11-23-22(28)21-18-15-25(13-16-5-3-2-4-6-16)12-10-19(18)26(24-21)14-17-7-8-17/h2-6,17H,7-15H2,1H3,(H,23,28)
• InChIKey: XNEXZEANIUXLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-benzyl-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[5-benzyl-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[5-benzyl-1-(cyclopropylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.165961
• LogD (pH = 7.4): 1.674291
• Log P: 1.899798
• 摩尔折射率: 122.5124 cm^3
• 极化性: 42.3509 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.9
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8