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

• ChemBase编号: 391285
• 分子式: C23H25F3N4O4
• 平均质量: 478.4642096
• 单一同位素质量: 478.18278996
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C(F)(F)F)ccc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C23H25F3N4O4/c1-34-19(31)7-9-27-21(32)20-17-13-29(10-8-18(17)30(28-20)12-14-5-6-14)22(33)15-3-2-4-16(11-15)23(24,25)26/h2-4,11,14H,5-10,12-13H2,1H3,(H,27,32)
• InChIKey: GLRCIIHUKCWNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-[3-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-[3-(trifluoromethyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-({1-(cyclopropylmethyl)-5-[3-(trifluoromethyl)benzoyl]-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: 13.990653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1342413
• LogD (pH = 7.4): 2.134242
• Log P: 2.134242
• 摩尔折射率: 128.8152 cm^3
• 极化性: 43.14752 Å^3
• 极化表面积: 93.53 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: 2.57
• LOG S: -7.07
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7