2-methyl-1-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-indole-3-carbonitrile

• ChemBase编号: 766603
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C21H24N6O/c1-15-18(12-22)17-5-3-4-6-19(17)27(15)13-21(28)26-9-7-16(8-10-26)11-20-24-23-14-25(20)2/h3-6,14,16H,7-11,13H2,1-2H3
• InChIKey: VFLQAGNDJSEGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-indole-3-carbonitrile
• IUPAC传统名: 2-methyl-1-(2-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)indole-3-carbonitrile
• 别名: 2-methyl-1-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-indole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1949153
• LogD (pH = 7.4): 1.1958451
• Log P: 1.1958569
• 摩尔折射率: 109.4924 cm^3
• 极化性: 41.55225 Å^3
• 极化表面积: 79.74 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: 1.39
• LOG S: -3.4
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 4