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

• ChemBase编号: 716545
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2c(n(c(c2)C#N)C)C)CC1)CN(C)C)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H29N7/c1-14-16(10-17(11-20)24(14)4)12-26-8-6-15(7-9-26)19-22-21-18(25(19)5)13-23(2)3/h10,15H,6-9,12-13H2,1-5H3
• InChIKey: DWTSDCKKLPRVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-[(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1,5-dimethyl-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): -3.135524
• LogD (pH = 7.4): -0.3479847
• Log P: 0.74594593
• 摩尔折射率: 107.1793 cm^3
• 极化性: 39.49898 Å^3
• 极化表面积: 65.91 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: 0.66
• LOG S: -1.61
• 极化表面积: 65.91 Å^2
• 可自由旋转的化学键: 5