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

• ChemBase编号: 424087
• 分子式: C22H25FN4O4
• 平均质量: 428.4567032
• 单一同位素质量: 428.18598352
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(cc1)F)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)F)CC1CC1
• InChI: InChI=1S/C22H25FN4O4/c1-31-19(28)8-10-24-21(29)20-17-13-26(22(30)15-4-6-16(23)7-5-15)11-9-18(17)27(25-20)12-14-2-3-14/h4-7,14H,2-3,8-13H2,1H3,(H,24,29)
• InChIKey: RKYPOIUTWYFJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(4-fluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(4-fluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(4-fluorobenzoyl)-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): 1.3990948
• LogD (pH = 7.4): 1.3990954
• Log P: 1.3990955
• 摩尔折射率: 123.0579 cm^3
• 极化性: 41.674305 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.9
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7