2-(1H-pyrazol-1-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1,4-oxazepane

• ChemBase编号: 660339
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H24N6O2/c24-17(16-20-19-15-6-2-1-3-10-23(15)16)21-8-5-11-25-14(12-21)13-22-9-4-7-18-22/h4,7,9,14H,1-3,5-6,8,10-13H2
• InChIKey: SSEFZNIMXODGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1,4-oxazepane
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1,4-oxazepane
• 别名: 3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16335116
• LogD (pH = 7.4): 0.16354732
• Log P: 0.16354983
• 摩尔折射率: 105.6152 cm^3
• 极化性: 34.90945 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.85
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 3