1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 849326
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)Cc2c3c([nH]c2C)c(cc(c3)C)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(CC1)c1nnc3n1cccc3)c([nH]2)C
• InChI: InChI=1S/C24H27N5O/c1-15-12-16(2)23-20(13-15)19(17(3)25-23)14-22(30)28-10-7-18(8-11-28)24-27-26-21-6-4-5-9-29(21)24/h4-6,9,12-13,18,25H,7-8,10-11,14H2,1-3H3
• InChIKey: KZFWQFGLBDEZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.794998
• LogD (pH = 7.4): 2.7951863
• Log P: 2.7951887
• 摩尔折射率: 121.6313 cm^3
• 极化性: 45.87141 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.61
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3