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

• ChemBase编号: 485194
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H24N4OS/c1-7-8-20-10(2)14(9-17-20)16(21)19(6)11(3)15-12(4)22-13(5)18-15/h9,11H,7-8H2,1-6H3
• InChIKey: PSICPNZIDWLMDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5770905
• LogD (pH = 7.4): 2.5803754
• Log P: 2.5804176
• 摩尔折射率: 101.5452 cm^3
• 极化性: 33.617256 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5