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

• ChemBase编号: 771363
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H30N6O/c1-21(2)13-16-19-20-17(24(16)15-5-6-15)14-7-11-23(12-8-14)18(25)22-9-3-4-10-22/h14-15H,3-13H2,1-2H3
• InChIKey: WWCFYMWGTQBGRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0752755
• LogD (pH = 7.4): -0.09588841
• Log P: -0.04568309
• 摩尔折射率: 99.6559 cm^3
• 极化性: 37.342846 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.16
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4