N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 437869
• 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)c1ccc(cc1)OC)C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-13(2)26-18(21-12)5-4-10-20-19(24)17-11-16(22-23-17)14-6-8-15(25-3)9-7-14/h6-9,11H,4-5,10H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: IAHOBPVKDWUQJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.460442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.905183
• LogD (pH = 7.4): 2.9028032
• Log P: 2.906489
• 摩尔折射率: 103.0756 cm^3
• 极化性: 39.85051 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.48
• LOG S: -4.02
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7