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

• ChemBase编号: 343101
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2n(C3CC3)cnc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cncn1C1CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H28N8/c1-15-22-7-10-27(15)13-19-23-24-20(25(19)2)16-5-8-26(9-6-16)12-18-11-21-14-28(18)17-3-4-17/h7,10-11,14,16-17H,3-6,8-9,12-13H2,1-2H3
• InChIKey: KSJDMXOZOVXCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-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-[(3-cyclopropylimidazol-4-yl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(1-cyclopropyl-1H-imidazol-5-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): -3.26769
• LogD (pH = 7.4): -0.87500733
• Log P: -0.031154083
• 摩尔折射率: 110.0773 cm^3
• 极化性: 40.856655 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: -0.6
• LOG S: -1.76
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6