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

• ChemBase编号: 632230
• 分子式: C20H24N4O4S
• 平均质量: 416.49396
• 单一同位素质量: 416.15182627
• SMILES: c12c(nn(c1CCN(C(=O)c1cscc1)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cscc1)CC1CC1
• InChI: InChI=1S/C20H24N4O4S/c1-28-17(25)4-7-21-19(26)18-15-11-23(20(27)14-6-9-29-12-14)8-5-16(15)24(22-18)10-13-2-3-13/h6,9,12-13H,2-5,7-8,10-11H2,1H3,(H,21,26)
• InChIKey: YESOTMCTDRXJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(thiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(3-thienylcarbonyl)-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): 1.0368348
• LogD (pH = 7.4): 1.0368354
• Log P: 1.0368356
• 摩尔折射率: 119.9473 cm^3
• 极化性: 40.677483 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: 1.56
• LOG S: -5.53
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7