dimethyl[(4-methyl-5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 625285
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2c(nc[nH]2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C16H27N7/c1-12-14(18-11-17-12)9-23-7-5-6-13(8-23)16-20-19-15(22(16)4)10-21(2)3/h11,13H,5-10H2,1-4H3,(H,17,18)
• InChIKey: HYUSLNKGCLNGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• Acid pKa: 14.055673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.212653
• LogD (pH = 7.4): -1.3200004
• Log P: -0.44446418
• 摩尔折射率: 94.0448 cm^3
• 极化性: 35.01458 Å^3
• 极化表面积: 65.87 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: -0.16
• LOG S: -1.68
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5