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

• ChemBase编号: 433510
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12(2)16-9-17(23(3)22-16)18(24)20-10-15-11-21-19(26-15)13-6-5-7-14(8-13)25-4/h5-9,11-12H,10H2,1-4H3,(H,20,24)
• InChIKey: MKRFBEVGMPYWOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.152838
• LogD (pH = 7.4): 3.1531162
• Log P: 3.15312
• 摩尔折射率: 123.7768 cm^3
• 极化性: 39.193947 Å^3
• 极化表面积: 69.04 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: 3.22
• LOG S: -4.65
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6