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

• ChemBase编号: 620774
• 分子式: C11H13ClN4OS
• 平均质量: 284.76512
• 单一同位素质量: 284.04985974
• SMILES: c1(C(=O)NCCc2sc(c(n2)C)Cl)c(n[nH]c1)C
• Canonical SMILES: Clc1sc(nc1C)CCNC(=O)c1c[nH]nc1C
• InChI: InChI=1S/C11H13ClN4OS/c1-6-8(5-14-16-6)11(17)13-4-3-9-15-7(2)10(12)18-9/h5H,3-4H2,1-2H3,(H,13,17)(H,14,16)
• InChIKey: DJHQYNRPQZMMDX-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-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.871013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0777394
• LogD (pH = 7.4): 1.0778236
• Log P: 1.0779723
• 摩尔折射率: 70.7156 cm^3
• 极化性: 26.615347 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.69
• LOG S: -4.53
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4