N-cyclopropyl-1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 826787
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CC2)n(nc(c1)C(C)C)CC
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cc(nn1CC)C(C)C)C1CC1
• InChI: InChI=1S/C20H27N3O2/c1-5-23-18(12-17(21-23)14(2)3)20(24)22(16-10-11-16)13-15-8-6-7-9-19(15)25-4/h6-9,12,14,16H,5,10-11,13H2,1-4H3
• InChIKey: NFGBAUSNMUBIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-5-isopropyl-N-[(2-methoxyphenyl)methyl]pyrazole-3-carboxamide
• 别名: N-cyclopropyl-1-ethyl-3-isopropyl-N-(2-methoxybenzyl)-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): 3.383098
• LogD (pH = 7.4): 3.3831651
• Log P: 3.383166
• 摩尔折射率: 110.5392 cm^3
• 极化性: 37.76776 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.61
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7