1-(4-methoxyphenyl)-N,2,2-trimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 764102
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(C(C1)(C)C)(C(=O)N(CCn1nccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C19H25N3O2/c1-18(2)14-19(18,15-6-8-16(24-4)9-7-15)17(23)21(3)12-13-22-11-5-10-20-22/h5-11H,12-14H2,1-4H3
• InChIKey: DEJXQGQKDZDDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N,2,2-trimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N,2,2-trimethyl-N-[2-(pyrazol-1-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N,2,2-trimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5455215
• LogD (pH = 7.4): 2.5456526
• Log P: 2.5456543
• 摩尔折射率: 104.7338 cm^3
• 极化性: 36.29692 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.44
• LOG S: -3.67
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6