3-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile

• ChemBase编号: 703811
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2cc(C#N)ccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C21H28N6/c1-25(2)15-20-23-24-21(27(20)19-6-7-19)18-8-10-26(11-9-18)14-17-5-3-4-16(12-17)13-22/h3-5,12,18-19H,6-11,14-15H2,1-2H3
• InChIKey: VQSSBJQSYHMPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 3-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• 别名: 3-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9041252
• LogD (pH = 7.4): 0.88532555
• Log P: 1.7883878
• 摩尔折射率: 109.7078 cm^3
• 极化性: 41.21965 Å^3
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.03
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 6