4-chloro-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 352066
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1nn(cc1Cl)C)Cc1ccncc1
• InChI: InChI=1S/C17H17ClN4OS/c1-12-3-4-14(24-12)10-22(9-13-5-7-19-8-6-13)17(23)16-15(18)11-21(2)20-16/h3-8,11H,9-10H2,1-2H3
• InChIKey: QUNSDFMKHOUNFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3694122
• LogD (pH = 7.4): 3.4773898
• Log P: 3.4790094
• 摩尔折射率: 107.2805 cm^3
• 极化性: 36.07725 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.79
• LOG S: -2.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5