N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 631923
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1(nccc1)c1ccc(CN(C(=O)C2CC=CCC2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)C1CCC=CC1
• InChI: InChI=1S/C18H21N3O/c1-20(18(22)16-6-3-2-4-7-16)14-15-8-10-17(11-9-15)21-13-5-12-19-21/h2-3,5,8-13,16H,4,6-7,14H2,1H3
• InChIKey: ZFXCPHFPFXSQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}cyclohex-3-ene-1-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9788785
• LogD (pH = 7.4): 2.9789352
• Log P: 2.978936
• 摩尔折射率: 89.5524 cm^3
• 极化性: 34.229675 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.63
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4