N-methyl-3-(5-methylthiophen-2-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 677255
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)c1cc(n[nH]1)c1sc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C18H23N5OS/c1-10-7-8-16(25-10)14-9-15(20-19-14)18(24)22(5)12(3)17-11(2)21-23(6)13(17)4/h7-9,12H,1-6H3,(H,19,20)
• InChIKey: ZVWUTBCWKZCWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylthiophen-2-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(5-methylthiophen-2-yl)-N-[1-(trimethylpyrazol-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(5-methyl-2-thienyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.960306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8492045
• LogD (pH = 7.4): 2.839823
• Log P: 2.8513477
• 摩尔折射率: 112.8811 cm^3
• 极化性: 38.562088 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.52
• LOG S: -3.1
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4