N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 636007
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1(c(c(cn1)C)NC(=O)Cc1nc(sc1)C)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H20N4OS/c1-9-7-16-19(10(2)12-4-5-12)15(9)18-14(20)6-13-8-21-11(3)17-13/h7-8,10,12H,4-6H2,1-3H3,(H,18,20)
• InChIKey: QGQCDWCRCYRRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.949507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4393096
• LogD (pH = 7.4): 2.4407105
• Log P: 2.4407287
• 摩尔折射率: 94.4787 cm^3
• 极化性: 31.339626 Å^3
• 极化表面积: 59.81 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: 1.2
• LOG S: -2.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5