N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopentane-1-carboxamide

• ChemBase编号: 622838
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)C1(c2ccc(cc2)OC)CCCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-16(13-21-23(15)3)14-22(2)19(24)20(11-5-6-12-20)17-7-9-18(25-4)10-8-17/h7-10,13H,5-6,11-12,14H2,1-4H3
• InChIKey: YHPNZZNWZGXYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopentane-1-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopentane-1-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9698
• LogD (pH = 7.4): 2.9700358
• Log P: 2.970039
• 摩尔折射率: 110.5854 cm^3
• 极化性: 37.97576 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: 2.48
• LOG S: -3.81
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5