N-cyclopropyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 356024
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(n(ccn1)C)CN(C1CC1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)CCc1scnc1C
• InChI: InChI=1S/C15H20N4OS/c1-11-13(21-10-17-11)5-6-15(20)19(12-3-4-12)9-14-16-7-8-18(14)2/h7-8,10,12H,3-6,9H2,1-2H3
• InChIKey: INYPPZAPJDVMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(1-methylimidazol-2-yl)methyl]propanamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4380737
• LogD (pH = 7.4): 0.96932024
• Log P: 0.9869848
• 摩尔折射率: 82.3225 cm^3
• 极化性: 31.427063 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6