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

• ChemBase编号: 554210
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(n[nH]c2c1CCCCC2)CN(c1nc(c2c3c(ccc2)cccc3)cnn1)C
• Canonical SMILES: CN(c1nncc(n1)c1cccc2c1cccc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C23H24N6/c1-29(15-22-19-11-3-2-4-13-20(19)26-27-22)23-25-21(14-24-28-23)18-12-7-9-16-8-5-6-10-17(16)18/h5-10,12,14H,2-4,11,13,15H2,1H3,(H,26,27)
• InChIKey: CFPZBSPSLMBTIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6502147
• LogD (pH = 7.4): 4.650391
• Log P: 4.6503935
• 摩尔折射率: 118.0671 cm^3
• 极化性: 45.72758 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.7
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4