4-[2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]benzonitrile

• ChemBase编号: 539486
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1(c(CN2CCC(Cc3n(cnn3)C)CC2)ccc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1cccc1CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C21H24N6/c1-25-16-23-24-21(25)13-17-8-11-26(12-9-17)15-20-3-2-10-27(20)19-6-4-18(14-22)5-7-19/h2-7,10,16-17H,8-9,11-13,15H2,1H3
• InChIKey: SSHAANXBGFMTGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6028704
• LogD (pH = 7.4): 1.1203171
• Log P: 2.3783813
• 摩尔折射率: 118.8319 cm^3
• 极化性: 41.046467 Å^3
• 极化表面积: 62.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.81
• 极化表面积: 62.67 Å^2
• 可自由旋转的化学键: 5