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

• ChemBase编号: 339308
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnc1C1CCN(c2c(c(ncc2)OC)C#N)CC1)CN(C)C)C
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H25N7O/c1-23(2)12-16-21-22-17(24(16)3)13-6-9-25(10-7-13)15-5-8-20-18(26-4)14(15)11-19/h5,8,13H,6-7,9-10,12H2,1-4H3
• InChIKey: RHYBZEANEQZNGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.39464772
• LogD (pH = 7.4): 0.649054
• Log P: 0.7085842
• 摩尔折射率: 103.0023 cm^3
• 极化性: 37.678417 Å^3
• 极化表面积: 83.1 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: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.35
• 极化表面积: 83.1 Å^2
• 可自由旋转的化学键: 5