2-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 541365
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nc(sc1)C)C(C)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H22N4OS/c1-9(2)19(15(20)14-8-21-12(5)16-14)7-13-10(3)17-18(6)11(13)4/h8-9H,7H2,1-6H3
• InChIKey: ADJLPXAEPSJUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-isopropyl-2-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-isopropyl-2-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6935197
• LogD (pH = 7.4): 1.6955676
• Log P: 1.6955937
• 摩尔折射率: 96.6315 cm^3
• 极化性: 31.78981 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.03
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4