4-chloro-1-ethyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 785425
• 分子式: C15H18ClN3OS
• 平均质量: 323.84092
• 单一同位素质量: 323.08591089
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CC=C)n(ncc1Cl)CC
• Canonical SMILES: C=CCN(C(=O)c1c(Cl)cnn1CC)Cc1ccc(s1)C
• InChI: InChI=1S/C15H18ClN3OS/c1-4-8-18(10-12-7-6-11(3)21-12)15(20)14-13(16)9-17-19(14)5-2/h4,6-7,9H,1,5,8,10H2,2-3H3
• InChIKey: QYAWTKQNTUOAOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5944154
• LogD (pH = 7.4): 3.594417
• Log P: 3.594417
• 摩尔折射率: 98.9856 cm^3
• 极化性: 32.66168 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6