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

• ChemBase编号: 749969
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n1(c(nnc1C1CCN(Cc2cn(c(c2)C#N)C)CC1)Cn1cncc1)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H24N8/c1-24-11-15(9-17(24)10-20)12-26-6-3-16(4-7-26)19-23-22-18(25(19)2)13-27-8-5-21-14-27/h5,8-9,11,14,16H,3-4,6-7,12-13H2,1-2H3
• InChIKey: UBXLYNKKLCJWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1-methylpyrrole-2-carbonitrile
• 别名: 4-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -2.703571
• LogD (pH = 7.4): -0.46577218
• Log P: 0.43466696
• 摩尔折射率: 105.951 cm^3
• 极化性: 38.864952 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.36
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5