4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 409537
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1nc2n(c1CN1CCCOC(C1)Cn1cccn1)cccc2
• InChI: InChI=1S/C18H23N5O/c1-15-17(23-10-3-2-6-18(23)20-15)14-21-8-5-11-24-16(12-21)13-22-9-4-7-19-22/h2-4,6-7,9-10,16H,5,8,11-14H2,1H3
• InChIKey: ICENSKMILQAAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 2-methyl-3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8066978
• LogD (pH = 7.4): 0.12729473
• Log P: 0.88312477
• 摩尔折射率: 105.5506 cm^3
• 极化性: 35.750584 Å^3
• 极化表面积: 47.59 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: 0
• Log P: 2.16
• LOG S: -2.41
• 极化表面积: 47.59 Å^2
• 可自由旋转的化学键: 4