N-methyl-N-[(4-phenoxyphenyl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 620365
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)(CC1)Cn1nccc1
• Canonical SMILES: CN(C(=O)C1(CC1)Cn1cccn1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-24(21(26)22(12-13-22)17-25-15-5-14-23-25)16-18-8-10-20(11-9-18)27-19-6-3-2-4-7-19/h2-11,14-15H,12-13,16-17H2,1H3
• InChIKey: MRRIBZVBLBNOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-phenoxyphenyl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-methyl-N-[(4-phenoxyphenyl)methyl]-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-methyl-N-(4-phenoxybenzyl)-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.616413
• LogD (pH = 7.4): 3.6165447
• Log P: 3.6165464
• 摩尔折射率: 115.4877 cm^3
• 极化性: 40.42694 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: 3.28
• LOG S: -4.64
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7