6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carbonitrile

• ChemBase编号: 357864
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1C1CCN(c2nc(C#N)ccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C19H25N7/c1-24(2)13-18-22-23-19(26(18)16-6-7-16)14-8-10-25(11-9-14)17-5-3-4-15(12-20)21-17/h3-5,14,16H,6-11,13H2,1-2H3
• InChIKey: KYYPJKGHGOYSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carbonitrile
• IUPAC传统名: 6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carbonitrile
• 别名: 6-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6253297
• LogD (pH = 7.4): 1.6594249
• Log P: 1.7176703
• 摩尔折射率: 103.3783 cm^3
• 极化性: 38.103973 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: 0.53
• LOG S: -1.47
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 5