N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 712513
• 分子式: C14H19ClN4OS
• 平均质量: 326.84486
• 单一同位素质量: 326.09680993
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H19ClN4OS/c1-4-5-12-17-11(8-21-12)14(20)16-6-7-19-10(3)13(15)9(2)18-19/h8H,4-7H2,1-3H3,(H,16,20)
• InChIKey: DFTHYPUHSBRQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.595665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.524396
• LogD (pH = 7.4): 2.5249248
• Log P: 2.5249317
• 摩尔折射率: 96.0765 cm^3
• 极化性: 31.987743 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6