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

• ChemBase编号: 635422
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)Cc2ncccc2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C18H20N4OS/c1-3-22-16(7-10-20-22)18(23)21(12-15-6-4-5-9-19-15)13-17-14(2)8-11-24-17/h4-11H,3,12-13H2,1-2H3
• InChIKey: XEYZTBKGZQQDCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.697284
• LogD (pH = 7.4): 2.7147286
• Log P: 2.7149558
• 摩尔折射率: 106.9365 cm^3
• 极化性: 35.96442 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.87
• LOG S: -1.12
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6