{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 681678
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1[nH]c2c(c1CNC(Cn1ncnc1)C)CCCCC2
• Canonical SMILES: CC(Cn1ncnc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C14H22N6/c1-11(8-20-10-15-9-17-20)16-7-14-12-5-3-2-4-6-13(12)18-19-14/h9-11,16H,2-8H2,1H3,(H,18,19)
• InChIKey: ONTQMMPMPKGDGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4237385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7094483
• LogD (pH = 7.4): 0.99931645
• Log P: 1.5378034
• 摩尔折射率: 91.1712 cm^3
• 极化性: 29.791327 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.4
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5