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

• ChemBase编号: 834913
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C1(C(C1C(=O)N1CCC(c2n(c(nn2)CN(C)C)C2CC2)CC1)(C)C)(C)C
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C)C
• InChI: InChI=1S/C21H35N5O/c1-20(2)17(21(20,3)4)19(27)25-11-9-14(10-12-25)18-23-22-16(13-24(5)6)26(18)15-7-8-15/h14-15,17H,7-13H2,1-6H3
• InChIKey: QNKLOIMZTFXRSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.359047
• LogD (pH = 7.4): 1.3384361
• Log P: 1.3886415
• 摩尔折射率: 109.0914 cm^3
• 极化性: 41.717945 Å^3
• 极化表面积: 54.26 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: 2.04
• LOG S: -3.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5