N-(cyclohex-1-en-1-ylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 780576
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC2=CCCCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C20H25N3O/c1-15-12-16(2)23(22-15)14-18-8-10-19(11-9-18)20(24)21-13-17-6-4-3-5-7-17/h6,8-12H,3-5,7,13-14H2,1-2H3,(H,21,24)
• InChIKey: TZCVCQPKUPARFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.06822
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.314716
• LogD (pH = 7.4): 3.3174493
• Log P: 3.3174844
• 摩尔折射率: 109.8083 cm^3
• 极化性: 36.76801 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.82
• LOG S: -4.82
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5