1-methyl-N-[3-(morpholin-4-yl)propyl]-5-(3-phenylprop-2-ynoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 640870
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)C#Cc1ccccc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NCCCN1CCOCC1)C#Cc1ccccc1
• InChI: InChI=1S/C24H29N5O3/c1-27-21-10-13-29(22(30)9-8-19-6-3-2-4-7-19)18-20(21)23(26-27)24(31)25-11-5-12-28-14-16-32-17-15-28/h2-4,6-7H,5,10-18H2,1H3,(H,25,31)
• InChIKey: ARWSCZLJFHUURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(morpholin-4-yl)propyl]-5-(3-phenylprop-2-ynoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(morpholin-4-yl)propyl]-5-(3-phenylprop-2-ynoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-N-[3-(4-morpholinyl)propyl]-5-(3-phenyl-2-propynoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4130088
• LogD (pH = 7.4): 0.87814975
• Log P: 0.9964051
• 摩尔折射率: 132.4395 cm^3
• 极化性: 46.14779 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.9
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7