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

• ChemBase编号: 557669
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nccn1C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N8/c1-4-27-18(14-26-12-8-20-15(26)2)22-23-19(27)16-5-9-25(10-6-16)13-17-21-7-11-24(17)3/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3
• InChIKey: JVLYKPRXUWZNPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.36
• LOG S: -1.19
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 107.0642 cm^3
• 极化性: 39.74312 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4922132
• LogD (pH = 7.4): -0.38454235
• Log P: 0.013254663