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

• ChemBase编号: 752697
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n1[nH]c2c(c1CNC(CCn1nccc1)C)CCCCC2
• Canonical SMILES: CC(NCc1n[nH]c2c1CCCCC2)CCn1cccn1
• InChI: InChI=1S/C16H25N5/c1-13(8-11-21-10-5-9-18-21)17-12-16-14-6-3-2-4-7-15(14)19-20-16/h5,9-10,13,17H,2-4,6-8,11-12H2,1H3,(H,19,20)
• InChIKey: ARCJOAPWPZDIEK-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}[4-(1H-pyrazol-1-yl)butan-2-yl]amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[4-(pyrazol-1-yl)butan-2-yl]amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)[1-methyl-3-(1H-pyrazol-1-yl)propyl]amine

理论计算性质

JChem

• Acid pKa: 15.423741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5694245
• LogD (pH = 7.4): 1.0790781
• Log P: 2.2842827
• 摩尔折射率: 96.8625 cm^3
• 极化性: 32.51063 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.16
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6