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

• ChemBase编号: 792926
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ccncc2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C18H20N4OS/c1-3-22-17(8-11-20-22)18(23)21(12-15-6-9-19-10-7-15)13-16-5-4-14(2)24-16/h4-11H,3,12-13H2,1-2H3
• InChIKey: JSRFEHQMQLWKSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• 摩尔折射率: 107.4738 cm^3
• 极化性: 35.96681 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
• LogD (pH = 5.5): 2.6563127
• LogD (pH = 7.4): 2.7643037
• Log P: 2.7659233

Provided by Chembridge

• 质子受体: 3
• 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
• 质子供体: 0