methyl 3-{[5-(2-chloro-4-fluorobenzoyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase编号: 504894
• 分子式: C22H24ClFN4O4
• 平均质量: 462.9017632
• 单一同位素质量: 462.14701117
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(cc1)F)Cl)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1Cl)F)CC1CC1
• InChI: InChI=1S/C22H24ClFN4O4/c1-32-19(29)6-8-25-21(30)20-16-12-27(22(31)15-5-4-14(24)10-17(15)23)9-7-18(16)28(26-20)11-13-2-3-13/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,25,30)
• InChIKey: HZEOLLSSVPKAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(2-chloro-4-fluorobenzoyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[5-(2-chloro-4-fluorobenzoyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[5-(2-chloro-4-fluorobenzoyl)-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

理论计算性质

Provided by Chembridge

• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -6.68

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.990653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0031395
• LogD (pH = 7.4): 2.0031402
• Log P: 2.0031402
• 摩尔折射率: 127.8627 cm^3
• 极化性: 43.63394 Å^3
• 极化表面积: 93.53 Å^2