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

• ChemBase编号: 616632
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1(c(nnc1C1CCN(CC2CCC2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC1CCC1)Cn1ccnc1C
• InChI: InChI=1S/C19H30N6/c1-3-25-18(14-24-12-9-20-15(24)2)21-22-19(25)17-7-10-23(11-8-17)13-16-5-4-6-16/h9,12,16-17H,3-8,10-11,13-14H2,1-2H3
• InChIKey: LYZXSALNPKCZNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.41
• 极化表面积: 51.77 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0404003
• LogD (pH = 7.4): -0.93253595
• Log P: 1.335555
• 摩尔折射率: 101.8161 cm^3
• 极化性: 38.20448 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6