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

• ChemBase编号: 739245
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: n1(c(nnc1C1CCN(Cc2cn(nc2)C(C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cnn(c1)C(C)C)Cn1cncc1
• InChI: InChI=1S/C20H30N8/c1-4-27-19(14-26-10-7-21-15-26)23-24-20(27)18-5-8-25(9-6-18)12-17-11-22-28(13-17)16(2)3/h7,10-11,13,15-16,18H,4-6,8-9,12,14H2,1-3H3
• InChIKey: LDQNDQWQLHWIQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0306916
• LogD (pH = 7.4): 0.1910346
• Log P: 0.9130605
• 摩尔折射率: 123.5158 cm^3
• 极化性: 41.650948 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.61
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7