N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 472382
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCC2=CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCC1=CCCCC1
• InChI: InChI=1S/C18H21N3O/c22-18(19-12-10-14-4-2-1-3-5-14)16-8-6-15(7-9-16)17-11-13-20-21-17/h4,6-9,11,13H,1-3,5,10,12H2,(H,19,22)(H,20,21)
• InChIKey: MTGFFQJHQCEGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.380614
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4599915
• LogD (pH = 7.4): 3.4601386
• Log P: 3.4601405
• 摩尔折射率: 89.7577 cm^3
• 极化性: 34.70644 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.68
• LOG S: -4.5
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5