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

• ChemBase编号: 427921
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1C1CCN(CCn2c(ncc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1CCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N8/c1-15-20-6-10-26(15)13-12-25-8-4-17(5-9-25)19-23-22-18(24(19)3)14-27-11-7-21-16(27)2/h6-7,10-11,17H,4-5,8-9,12-14H2,1-3H3
• InChIKey: HQESAANMRFCWNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): -4.9421554
• LogD (pH = 7.4): -1.9298345
• Log P: -0.21640725
• 摩尔折射率: 106.9057 cm^3
• 极化性: 39.669098 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: -0.01
• LOG S: -2.18
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6