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

• ChemBase编号: 697791
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2[nH]c(c(c2)C#N)C)CC1)CN(C)C)C
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H27N7/c1-13-15(10-19)9-16(20-13)11-25-7-5-14(6-8-25)18-22-21-17(24(18)4)12-23(2)3/h9,14,20H,5-8,11-12H2,1-4H3
• InChIKey: USUKBEFLLVEGKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7574928
• LogD (pH = 7.4): -0.024092736
• Log P: 0.52226985
• 摩尔折射率: 102.2826 cm^3
• 极化性: 37.738865 Å^3
• 极化表面积: 76.77 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: 1
• Log P: 1.08
• LOG S: -1.87
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5