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

• ChemBase编号: 534294
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C19H22N4OS/c1-4-23-15(3)18(11-21-23)19(24)22(12-16-7-5-6-10-20-16)13-17-9-8-14(2)25-17/h5-11H,4,12-13H2,1-3H3
• InChIKey: RVTCZSGSTOKZDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1092525
• LogD (pH = 7.4): 3.1267278
• Log P: 3.1269555
• 摩尔折射率: 112.2238 cm^3
• 极化性: 37.727337 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: 1.95
• LOG S: -2.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6