1-ethyl-N-methyl-3-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 617111
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1cscc1)C)C(C)C
• InChI: InChI=1S/C15H21N3OS/c1-5-18-14(8-13(16-18)11(2)3)15(19)17(4)9-12-6-7-20-10-12/h6-8,10-11H,5,9H2,1-4H3
• InChIKey: OUKDKUMFUYAVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-methyl-N-(thiophen-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-methyl-N-(3-thienylmethyl)-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): 2.8556457
• LogD (pH = 7.4): 2.8557138
• Log P: 2.8557148
• 摩尔折射率: 93.9706 cm^3
• 极化性: 30.956802 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5