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

• ChemBase编号: 735138
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)CCc1scnc1C
• InChI: InChI=1S/C17H24N4OS/c1-11-15(13(3)20(4)19-11)9-21(14-5-6-14)17(22)8-7-16-12(2)18-10-23-16/h10,14H,5-9H2,1-4H3
• InChIKey: WRZOSNNTEVUEJN-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-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: N-cyclopropyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5649991
• LogD (pH = 7.4): 1.5673735
• Log P: 1.5674039
• 摩尔折射率: 103.7886 cm^3
• 极化性: 34.935066 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: 1.22
• LOG S: -2.67
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6