{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 573378
• 分子式: C16H17FN6
• 平均质量: 312.3447832
• 单一同位素质量: 312.14987279
• SMILES: n12c(nnc1CCC2)CNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1nnc2n1CCC2
• InChI: InChI=1S/C16H17FN6/c17-13-5-3-11(4-6-13)16-12(9-19-22-16)8-18-10-15-21-20-14-2-1-7-23(14)15/h3-6,9,18H,1-2,7-8,10H2,(H,19,22)
• InChIKey: XRZDONFCNYWZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: (6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl){[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.503485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26030412
• LogD (pH = 7.4): 1.14021
• Log P: 1.3040179
• 摩尔折射率: 87.3173 cm^3
• 极化性: 33.10459 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: -0.34
• LOG S: -1.49
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5