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

• ChemBase编号: 492027
• 分子式: C14H19ClN4OS
• 平均质量: 326.84486
• 单一同位素质量: 326.09680993
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C14H19ClN4OS/c1-8(2)10-7-11(19(4)18-10)14(20)16-6-5-12-17-9(3)13(15)21-12/h7-8H,5-6H2,1-4H3,(H,16,20)
• InChIKey: KXHWVUQZMSQUBT-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]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3650677
• LogD (pH = 7.4): 2.3651702
• Log P: 2.3651717
• 摩尔折射率: 95.0105 cm^3
• 极化性: 32.01462 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.2
• LOG S: -3.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5