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

• ChemBase编号: 428335
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12(2)18-21-14(11-26-18)10-23(3)19(24)16-9-20-22-17(16)13-6-5-7-15(8-13)25-4/h5-9,11-12H,10H2,1-4H3,(H,20,22)
• InChIKey: UNILTYJUCVCPCE-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-4-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.607158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2815301
• LogD (pH = 7.4): 3.281876
• Log P: 3.2821512
• 摩尔折射率: 102.7855 cm^3
• 极化性: 39.93361 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: 1.87
• LOG S: -3.5
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6