3-(2-phenylethyl)-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 369859
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C22H22N6O/c29-22(18-16-23-28-12-5-4-8-19(18)28)26-13-11-21-25-24-20(27(21)15-14-26)10-9-17-6-2-1-3-7-17/h1-8,12,16H,9-11,13-15H2
• InChIKey: UEJISQKIUVXWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(2-phenylethyl)-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(2-phenylethyl)-7-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2104883
• LogD (pH = 7.4): 2.2110236
• Log P: 2.2110305
• 摩尔折射率: 123.351 cm^3
• 极化性: 42.076393 Å^3
• 极化表面积: 68.32 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: 1.3
• LOG S: -3.13
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4