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

• ChemBase编号: 558041
• 分子式: C17H29N7
• 平均质量: 331.45906
• 单一同位素质量: 331.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2c(nc[nH]2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1[nH]cnc1C)CN(C)C
• InChI: InChI=1S/C17H29N7/c1-5-24-16(11-22(3)4)20-21-17(24)14-6-8-23(9-7-14)10-15-13(2)18-12-19-15/h12,14H,5-11H2,1-4H3,(H,18,19)
• InChIKey: MSCHUYJYVZHJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8035648
• LogD (pH = 7.4): -0.9321359
• Log P: -0.24356368
• 摩尔折射率: 98.9474 cm^3
• 极化性: 36.855164 Å^3
• 极化表面积: 65.87 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: 1
• Log P: 0.27
• LOG S: -2.15
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6