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

• ChemBase编号: 776348
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC(c1sc(c(n1)C)C)CC
• InChI: InChI=1S/C19H22N4O2S/c1-5-15(19-20-11(2)12(3)26-19)21-18(24)17-10-16(22-23-17)13-7-6-8-14(9-13)25-4/h6-10,15H,5H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: QTEDYAHXDMHJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.350644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4715128
• LogD (pH = 7.4): 3.4673753
• Log P: 3.4721017
• 摩尔折射率: 102.6391 cm^3
• 极化性: 39.854103 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.4
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6