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

• ChemBase编号: 817737
• 分子式: C21H30N8
• 平均质量: 394.5165
• 单一同位素质量: 394.259343
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(c(n2C)C)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1c(C)nc(n1C)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C21H30N8/c1-15-16(2)26(3)19(23-15)13-27-11-7-17(8-12-27)21-25-24-20(29(21)18-5-6-18)14-28-10-4-9-22-28/h4,9-10,17-18H,5-8,11-14H2,1-3H3
• InChIKey: UUQKVCPCALOHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-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-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(trimethylimidazol-2-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-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): -1.0885142
• LogD (pH = 7.4): 0.3948534
• Log P: 0.65253204
• 摩尔折射率: 125.8792 cm^3
• 极化性: 42.614197 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: 1.02
• LOG S: -1.94
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6