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

• ChemBase编号: 399026
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1c(nc[nH]1)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H23N5/c1-11-14(17-10-16-11)8-20(2)9-15-12-6-4-3-5-7-13(12)18-19-15/h10H,3-9H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: CIAPXFWTKUNEBR-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}(methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl[(4-methyl-1H-imidazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.03739
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32834402
• LogD (pH = 7.4): 1.5453442
• Log P: 1.6185894
• 摩尔折射率: 81.917 cm^3
• 极化性: 30.676224 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 1.56
• LOG S: -1.52
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4