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

• ChemBase编号: 592219
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: n1(nnc(n1)C)CC(=O)Nc1n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)Cn1nnc(n1)C
• InChI: InChI=1S/C14H19N7O/c1-11-17-19-21(18-11)10-14(22)16-13-7-8-15-20(13)9-12-5-3-2-4-6-12/h2-3,7-8,12H,4-6,9-10H2,1H3,(H,16,22)
• InChIKey: DIWDZPPXHANXFY-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-methyl-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-methyl-1,2,3,4-tetrazol-2-yl)acetamide
• 别名: N-[1-(3-cyclohexen-1-ylmethyl)-1H-pyrazol-5-yl]-2-(5-methyl-2H-tetrazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.01248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3925648
• LogD (pH = 7.4): 1.3926392
• Log P: 1.3926412
• 摩尔折射率: 107.2297 cm^3
• 极化性: 30.326038 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.67
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5