2-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]benzonitrile

• ChemBase编号: 534129
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1c(C#N)cccc1)C
• Canonical SMILES: N#Cc1ccccc1CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H22N4/c1-22(12-15-8-6-5-7-14(15)11-19)13-18-16-9-3-2-4-10-17(16)20-21-18/h5-8H,2-4,9-10,12-13H2,1H3,(H,20,21)
• InChIKey: JQLAINSQHUBPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]benzonitrile
• IUPAC传统名: 2-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]benzonitrile
• 别名: 2-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.422965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.05658
• LogD (pH = 7.4): 3.5306773
• Log P: 3.5417843
• 摩尔折射率: 90.2148 cm^3
• 极化性: 33.938244 Å^3
• 极化表面积: 55.71 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: 3.63
• LOG S: -3.7
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 4