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

• ChemBase编号: 711755
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c12c(nn(c1CCN(C2)C(=O)C#Cc1ccccc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)C#Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C24H26N4O4/c1-32-22(30)11-13-25-24(31)23-19-16-27(21(29)10-9-17-5-3-2-4-6-17)14-12-20(19)28(26-23)15-18-7-8-18/h2-6,18H,7-8,11-16H2,1H3,(H,25,31)
• InChIKey: BHELHOGIIUQFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(3-phenylprop-2-ynoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(3-phenylprop-2-ynoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(3-phenyl-2-propynoyl)-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: 13.990495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.777768
• LogD (pH = 7.4): 1.7777686
• Log P: 1.7777687
• 摩尔折射率: 127.9756 cm^3
• 极化性: 44.71915 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: 1.78
• LOG S: -6.99
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8