N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}cyclohex-1-ene-1-carboxamide

• ChemBase编号: 612009
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1(c(c(cn1)C(NC(=O)C1=CCCCC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(C1=CCCCC1)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C20H25N3O/c1-14-9-7-8-12-19(14)23-16(3)18(13-21-23)15(2)22-20(24)17-10-5-4-6-11-17/h7-10,12-13,15H,4-6,11H2,1-3H3,(H,22,24)
• InChIKey: GTOAWMCEAQNSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}cyclohex-1-ene-1-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.616827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0970325
• LogD (pH = 7.4): 4.097126
• Log P: 4.097127
• 摩尔折射率: 99.0247 cm^3
• 极化性: 37.760117 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.01
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4