1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 667149
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CN1CCC(CC1)c1ccccc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-15-12-24(13-19-22-21-16(2)25(15)19)20(26)14-23-10-8-18(9-11-23)17-6-4-3-5-7-17/h3-7,15,18H,8-14H2,1-2H3
• InChIKey: JJANWHPFFWLECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 3,5-dimethyl-7-[(4-phenylpiperidin-1-yl)acetyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2232821
• LogD (pH = 7.4): 0.46070024
• Log P: 0.8902603
• 摩尔折射率: 103.3717 cm^3
• 极化性: 39.075413 Å^3
• 极化表面积: 54.26 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: 1.57
• LOG S: -3.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3