1-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 755999
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N(CC2OCCC2)CCc2ccc(cc2)OC)n(ncc1)CC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccnn1CC)CC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c1-3-23-19(10-12-21-23)20(24)22(15-18-5-4-14-26-18)13-11-16-6-8-17(25-2)9-7-16/h6-10,12,18H,3-5,11,13-15H2,1-2H3
• InChIKey: SUPPCWDWWPWNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2499456
• LogD (pH = 7.4): 2.2499592
• Log P: 2.2499595
• 摩尔折射率: 112.5448 cm^3
• 极化性: 38.55074 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8