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

• ChemBase编号: 482444
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)CN(C)C)C1CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C19H25N7/c1-24(2)13-18-22-23-19(26(18)16-3-4-16)15-6-9-25(10-7-15)17-11-14(12-20)5-8-21-17/h5,8,11,15-16H,3-4,6-7,9-10,13H2,1-2H3
• InChIKey: VPVNYYWQXVYECY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23959441
• LogD (pH = 7.4): 1.273576
• Log P: 1.33182
• 摩尔折射率: 103.7503 cm^3
• 极化性: 38.097946 Å^3
• 极化表面积: 73.87 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.38
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 5