3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 440355
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H22N4O3/c23-17-15(10-13-4-1-5-16(13)20-17)18(24)21-7-3-9-25-14(11-21)12-22-8-2-6-19-22/h2,6,8,10,14H,1,3-5,7,9,11-12H2,(H,20,23)
• InChIKey: VNBOEMYVCVTSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12057887
• LogD (pH = 7.4): -0.120554514
• Log P: -0.12044773
• 摩尔折射率: 105.1606 cm^3
• 极化性: 35.23768 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.64
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 3