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

• ChemBase编号: 535632
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CC2OCCC2)c(n(nc1)CC)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cnn(c1C)CC)CC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c1-4-23-15(2)19(12-21-23)20(24)22(14-18-6-5-11-26-18)13-16-7-9-17(25-3)10-8-16/h7-10,12,18H,4-6,11,13-14H2,1-3H3
• InChIKey: OZFTUAFVZRMFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-ethyl-N-(4-methoxybenzyl)-5-methyl-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): 2.2408144
• LogD (pH = 7.4): 2.2408578
• Log P: 2.2408586
• 摩尔折射率: 113.062 cm^3
• 极化性: 38.46974 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: 1.55
• LOG S: -3.13
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7