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

• ChemBase编号: 464398
• 分子式: C18H25FN6
• 平均质量: 344.4297032
• 单一同位素质量: 344.21247305
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1ccncc1F)C
• InChI: InChI=1S/C18H25FN6/c1-23(2)12-17-21-22-18(25(17)14-3-4-14)13-6-9-24(10-7-13)16-5-8-20-11-15(16)19/h5,8,11,13-14H,3-4,6-7,9-10,12H2,1-2H3
• InChIKey: DADNLUQENKNEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-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): -0.7475544
• LogD (pH = 7.4): 0.9308553
• Log P: 1.0239682
• 摩尔折射率: 97.9316 cm^3
• 极化性: 35.939205 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: 1.0
• LOG S: -1.56
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5