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

• ChemBase编号: 553962
• 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)c(n(nc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cnn(c1C)C)CC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c1-15-19(13-21-22(15)2)20(24)23(14-18-5-4-12-26-18)11-10-16-6-8-17(25-3)9-7-16/h6-9,13,18H,4-5,10-12,14H2,1-3H3
• InChIKey: GKZDUPRTZYWJNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1726646
• LogD (pH = 7.4): 2.1727111
• Log P: 2.1727116
• 摩尔折射率: 113.0684 cm^3
• 极化性: 38.47195 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7