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

• ChemBase编号: 344440
• 分子式: C18H19FN6
• 平均质量: 338.3820632
• 单一同位素质量: 338.16552286
• SMILES: n1[nH]c2c(c1CNc1nc(c3cc(F)ccc3)cnn1)CCCCC2
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H19FN6/c19-13-6-4-5-12(9-13)16-11-21-25-18(22-16)20-10-17-14-7-2-1-3-8-15(14)23-24-17/h4-6,9,11H,1-3,7-8,10H2,(H,23,24)(H,20,22,25)
• InChIKey: WLZIXJBRSHQNHZ-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}-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
• 别名: 5-(3-fluorophenyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.857798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1681542
• LogD (pH = 7.4): 3.168336
• Log P: 3.1683528
• 摩尔折射率: 97.5985 cm^3
• 极化性: 35.96533 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 3.3
• LOG S: -5.31
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4