1-cyclobutanecarbonyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 823584
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)C2CCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)C1CCC1
• InChI: InChI=1S/C18H26N6O/c1-13-19-8-10-23(13)12-16-20-21-17(22(16)2)15-7-4-9-24(11-15)18(25)14-5-3-6-14/h8,10,14-15H,3-7,9,11-12H2,1-2H3
• InChIKey: BXZOUGDKDDLZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(cyclobutylcarbonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64431834
• LogD (pH = 7.4): 0.13846484
• Log P: 0.36076778
• 摩尔折射率: 96.6419 cm^3
• 极化性: 36.14588 Å^3
• 极化表面积: 68.84 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: 0.42
• LOG S: -2.06
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4