4-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 704661
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: c1(n(c(nn1)C1CCN(Cc2cn(c(c2)C#N)C)CC1)CC)Cn1nccc1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C20H26N8/c1-3-28-19(15-27-8-4-7-22-27)23-24-20(28)17-5-9-26(10-6-17)14-16-11-18(12-21)25(2)13-16/h4,7-8,11,13,17H,3,5-6,9-10,14-15H2,1-2H3
• InChIKey: MTUDQIUOZOBUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1-methylpyrrole-2-carbonitrile
• 别名: 4-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4938574
• LogD (pH = 7.4): 0.28044984
• Log P: 1.114129
• 摩尔折射率: 121.7515 cm^3
• 极化性: 40.697285 Å^3
• 极化表面积: 80.49 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: 0.84
• LOG S: -1.93
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6