3-(2-ethyl-1H-imidazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide

• ChemBase编号: 682954
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C20H26N6O2/c1-3-17-21-8-10-26(17)9-7-18(27)22-20-19-15(24(2)23-20)5-4-6-16(19)25-11-13-28-14-12-25/h4-6,8,10H,3,7,9,11-14H2,1-2H3,(H,22,23,27)
• InChIKey: HLFOGSLXBTYULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.348511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9881211
• LogD (pH = 7.4): 1.7851028
• Log P: 1.9820893
• 摩尔折射率: 121.0861 cm^3
• 极化性: 41.60304 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.93
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6