3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide

• ChemBase编号: 844968
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)C(Cn1nc(nc1C)C)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C20H27N7O2/c1-13(12-27-15(3)21-14(2)23-27)20(28)22-19-18-16(25(4)24-19)6-5-7-17(18)26-8-10-29-11-9-26/h5-7,13H,8-12H2,1-4H3,(H,22,24,28)
• InChIKey: SWIKWOJUSJIDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]propanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.304532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1081946
• LogD (pH = 7.4): 2.109085
• Log P: 2.1091495
• 摩尔折射率: 135.8841 cm^3
• 极化性: 42.48406 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.69
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5