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

• ChemBase编号: 376211
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2c(nn(c2)C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)C
• InChI: InChI=1S/C19H28N8/c1-14-17(11-24(3)23-14)12-26-8-5-16(6-9-26)19-22-21-18(25(19)4)13-27-10-7-20-15(27)2/h7,10-11,16H,5-6,8-9,12-13H2,1-4H3
• InChIKey: FOHMAMDEMFGMPO-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-methyl-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-methyl-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-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6551135
• LogD (pH = 7.4): -1.0995626
• Log P: 0.037304442
• 摩尔折射率: 118.632 cm^3
• 极化性: 39.656715 Å^3
• 极化表面积: 69.59 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: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.08
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5