1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 776902
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2[nH]c(nc2C)CC)CC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H30N6/c1-3-17-20-14(2)16(21-17)13-24-11-8-15(9-12-24)19-23-22-18-7-5-4-6-10-25(18)19/h15H,3-13H2,1-2H3,(H,20,21)
• InChIKey: HAOBONIIOULIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 14.463446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4543875
• LogD (pH = 7.4): 0.72868353
• Log P: 1.4478707
• 摩尔折射率: 101.9347 cm^3
• 极化性: 38.128223 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.22
• LOG S: -1.73
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4