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

• ChemBase编号: 314069
• 分子式: C19H33N7
• 平均质量: 359.51222
• 单一同位素质量: 359.27974409
• SMILES: c1(c(n(nc1C)C)C)CN1CCC(c2n(c(nn2)CN(C)C)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1c(C)nn(c1C)C)CN(C)C
• InChI: InChI=1S/C19H33N7/c1-7-26-18(13-23(4)5)20-21-19(26)16-8-10-25(11-9-16)12-17-14(2)22-24(6)15(17)3/h16H,7-13H2,1-6H3
• InChIKey: PLHFTCLOZZKIFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.35081
• LogD (pH = 7.4): -0.5758438
• Log P: 0.5823266
• 摩尔折射率: 120.1682 cm^3
• 极化性: 40.366848 Å^3
• 极化表面积: 55.01 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: 0
• Log P: 1.05
• LOG S: -1.71
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6