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

• ChemBase编号: 645375
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: n1[nH]c2c(c1CNCc1c(n[nH]c1)c1ccc(cc1)F)CCCCC2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H22FN5/c20-15-8-6-13(7-9-15)19-14(11-22-25-19)10-21-12-18-16-4-2-1-3-5-17(16)23-24-18/h6-9,11,21H,1-5,10,12H2,(H,22,25)(H,23,24)
• InChIKey: ZOQCVHDFBWECMQ-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}({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.454212
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5841261
• LogD (pH = 7.4): 3.281823
• Log P: 3.7826018
• 摩尔折射率: 97.8665 cm^3
• 极化性: 37.658188 Å^3
• 极化表面积: 69.39 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: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -2.82
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5