N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-ethyl-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 636378
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C)C
• InChI: InChI=1S/C15H20N4OS/c1-4-13-16-9(2)14(21-13)15(20)19(3)8-11-7-12(18-17-11)10-5-6-10/h7,10H,4-6,8H2,1-3H3,(H,17,18)
• InChIKey: UANGQRSDDITMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-ethyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-ethyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-ethyl-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.067915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7507098
• LogD (pH = 7.4): 1.7508984
• Log P: 1.7509009
• 摩尔折射率: 83.7023 cm^3
• 极化性: 31.150778 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5