N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 520750
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(C(=O)N(CCc2c([nH]nc2C)C)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-17(14(2)21-20-13)9-12-22(3)18(23)19(10-11-19)15-5-7-16(24-4)8-6-15/h5-8H,9-12H2,1-4H3,(H,20,21)
• InChIKey: CPDRGBQIYXWPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-methoxyphenyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.373864
• LogD (pH = 7.4): 2.377214
• Log P: 2.3772569
• 摩尔折射率: 95.5139 cm^3
• 极化性: 36.136665 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.6
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6