N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 694517
• 分子式: C14H19ClN4OS
• 平均质量: 326.84486
• 单一同位素质量: 326.09680993
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCc1nc(c(s1)Cl)C)C
• InChI: InChI=1S/C14H19ClN4OS/c1-4-7-19-8-11(9(2)18-19)14(20)16-6-5-12-17-10(3)13(15)21-12/h8H,4-7H2,1-3H3,(H,16,20)
• InChIKey: BQFKFPHOTQMAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.080816
• LogD (pH = 7.4): 2.0809762
• Log P: 2.0809786
• 摩尔折射率: 95.2042 cm^3
• 极化性: 32.013756 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: 3.0
• LOG S: -4.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6