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

• ChemBase编号: 853512
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H21N7O/c26-18(19-13-17-23-22-16-9-5-2-6-12-24(16)17)21-15-10-11-20-25(15)14-7-3-1-4-8-14/h1,3-4,7-8,10-11H,2,5-6,9,12-13H2,(H2,19,21,26)
• InChIKey: XQHFQJZHDGBBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenyl-1H-pyrazol-5-yl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 1-(2-phenylpyrazol-3-yl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-(1-phenyl-1H-pyrazol-5-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: 12.993377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4573834
• LogD (pH = 7.4): 1.457789
• Log P: 1.4577953
• 摩尔折射率: 100.6547 cm^3
• 极化性: 37.276775 Å^3
• 极化表面积: 89.66 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: 2.25
• LOG S: -3.68
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4