N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 845239
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1sc(nc1)c1c(OC)cccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cnc(s1)c1ccccc1OC)C
• InChI: InChI=1S/C19H22N4O2S/c1-4-7-13-10-16(23(2)22-13)18(24)20-11-14-12-21-19(26-14)15-8-5-6-9-17(15)25-3/h5-6,8-10,12H,4,7,11H2,1-3H3,(H,20,24)
• InChIKey: OZAJHRZRWDLAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.208271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0544858
• LogD (pH = 7.4): 3.0546997
• Log P: 3.0547023
• 摩尔折射率: 123.8033 cm^3
• 极化性: 39.19914 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7