4-[(3-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}phenyl)methyl]morpholine

• ChemBase编号: 427020
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n12c(nnc1cccc2C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Cc1cccc2n1c(nn2)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H20N4O/c1-14-4-2-7-17-19-20-18(22(14)17)16-6-3-5-15(12-16)13-21-8-10-23-11-9-21/h2-7,12H,8-11,13H2,1H3
• InChIKey: NRJNQPSBKCXWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(3-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}phenyl)methyl]morpholine
• 别名: 5-methyl-3-[3-(4-morpholinylmethyl)phenyl][1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35950235
• LogD (pH = 7.4): 1.6336445
• Log P: 1.7463256
• 摩尔折射率: 104.0211 cm^3
• 极化性: 35.13684 Å^3
• 极化表面积: 42.66 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: 0
• Log P: 2.3
• LOG S: -2.41
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 3