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

• ChemBase编号: 618644
• 分子式: C21H30N8
• 平均质量: 394.5165
• 单一同位素质量: 394.259343
• SMILES: n1(c(nnc1C1CCN(Cc2nc(c(n2C)C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1c(C)nc(n1C)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1ccnc1
• InChI: InChI=1S/C21H30N8/c1-15-16(2)26(3)19(23-15)12-27-9-6-17(7-10-27)21-25-24-20(29(21)18-4-5-18)13-28-11-8-22-14-28/h8,11,14,17-18H,4-7,9-10,12-13H2,1-3H3
• InChIKey: BLYAIAMMWBAESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(trimethyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(trimethylimidazol-2-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9398836
• LogD (pH = 7.4): 0.00935364
• Log P: 0.329878
• 摩尔折射率: 114.8273 cm^3
• 极化性: 42.620396 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: 0.64
• LOG S: -1.61
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6