2-(dimethyl-1,3-thiazol-5-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)acetamide

• ChemBase编号: 422259
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Cc1sc(nc1C)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H24N4OS/c1-11-7-12(2)21(20-11)10-17(5-6-17)9-18-16(22)8-15-13(3)19-14(4)23-15/h7H,5-6,8-10H2,1-4H3,(H,18,22)
• InChIKey: XSRJASMTTIISNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)acetamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.3643875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1969124
• LogD (pH = 7.4): 1.2017541
• Log P: 1.2018161
• 摩尔折射率: 102.6653 cm^3
• 极化性: 34.93691 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.42
• LOG S: -2.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6