3-(3-methoxyphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 679926
• 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)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12(2)18-20-14(11-26-18)10-23(3)19(24)17-9-16(21-22-17)13-6-5-7-15(8-13)25-4/h5-9,11-12H,10H2,1-4H3,(H,21,22)
• InChIKey: OLOAVRVYLVPAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-(3-methoxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.32923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.201479
• LogD (pH = 7.4): 3.197188
• Log P: 3.2021525
• 摩尔折射率: 102.663 cm^3
• 极化性: 39.93386 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6