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

• ChemBase编号: 426581
• 分子式: C18H25ClN6
• 平均质量: 360.8843
• 单一同位素质量: 360.18292251
• SMILES: n1(c(nnc1C1CCN(c2ncccc2Cl)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1ncccc1Cl)C
• InChI: InChI=1S/C18H25ClN6/c1-23(2)12-16-21-22-17(25(16)14-5-6-14)13-7-10-24(11-8-13)18-15(19)4-3-9-20-18/h3-4,9,13-14H,5-8,10-12H2,1-2H3
• InChIKey: HFHDNHVCDFUJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92237836
• LogD (pH = 7.4): 2.0206351
• Log P: 2.0797684
• 摩尔折射率: 102.8335 cm^3
• 极化性: 38.160988 Å^3
• 极化表面积: 50.08 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: 1.93
• LOG S: -2.47
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5