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

• ChemBase编号: 444952
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: n1(c(nnc1C1CCN(Cc2c(nn(c2)C)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cn(nc1C)C)Cn1ccnc1C
• InChI: InChI=1S/C20H30N8/c1-5-28-19(14-27-11-8-21-16(27)3)22-23-20(28)17-6-9-26(10-7-17)13-18-12-25(4)24-15(18)2/h8,11-12,17H,5-7,9-10,13-14H2,1-4H3
• InChIKey: HHIFAUDBWBTZDS-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.296769
• LogD (pH = 7.4): -0.74118656
• Log P: 0.3941124
• 摩尔折射率: 123.3806 cm^3
• 极化性: 41.49522 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.32
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6