N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide

• ChemBase编号: 422010
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1n(nnc1c1ccccc1)CC(=O)Nc1n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N7O/c27-18(14-26-23-19(22-24-26)16-9-5-2-6-10-16)21-17-11-12-20-25(17)13-15-7-3-1-4-8-15/h1-3,5-6,9-12,15H,4,7-8,13-14H2,(H,21,27)
• InChIKey: DRNMPMLIIACHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC传统名: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetamide
• 别名: N-[1-(3-cyclohexen-1-ylmethyl)-1H-pyrazol-5-yl]-2-(5-phenyl-2H-tetrazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.012475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2359045
• LogD (pH = 7.4): 3.2359788
• Log P: 3.2359807
• 摩尔折射率: 138.0164 cm^3
• 极化性: 38.78773 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.68
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6