1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea

• ChemBase编号: 540290
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: n12c(nnc1CCCCC2)CNC(=O)Nc1cn(nc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(Nc1cnn(c1)Cc1ccccc1F)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H22FN7O/c20-16-7-4-3-6-14(16)12-26-13-15(10-22-26)23-19(28)21-11-18-25-24-17-8-2-1-5-9-27(17)18/h3-4,6-7,10,13H,1-2,5,8-9,11-12H2,(H2,21,23,28)
• InChIKey: RWWOYSNYMRCZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.3817835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5773196
• LogD (pH = 7.4): 1.5776727
• Log P: 1.5777208
• 摩尔折射率: 116.7721 cm^3
• 极化性: 38.088184 Å^3
• 极化表面积: 89.66 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: 1.73
• LOG S: -3.47
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5