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

• ChemBase编号: 556947
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)c1cccs1)CC1CCCO1
• InChI: InChI=1S/C16H21N3O2S/c1-3-19(11-12-6-4-8-21-12)16(20)14-10-13(17-18(14)2)15-7-5-9-22-15/h5,7,9-10,12H,3-4,6,8,11H2,1-2H3
• InChIKey: DRFVDOCZYFHCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)-5-(thiophen-2-yl)pyrazole-3-carboxamide
• 别名: N-ethyl-1-methyl-N-(tetrahydrofuran-2-ylmethyl)-3-(2-thienyl)-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): 2.2047172
• LogD (pH = 7.4): 2.20472
• Log P: 2.20472
• 摩尔折射率: 98.3681 cm^3
• 极化性: 34.212452 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.92
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5