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

• ChemBase编号: 371070
• 分子式: C18H31N7
• 平均质量: 345.48564
• 单一同位素质量: 345.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2cn(nc2)CC)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cnn(c1)CC)CN(C)C
• InChI: InChI=1S/C18H31N7/c1-5-24-13-15(11-19-24)12-23-9-7-16(8-10-23)18-21-20-17(14-22(3)4)25(18)6-2/h11,13,16H,5-10,12,14H2,1-4H3
• InChIKey: REBNNVQTTAICHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[(1-ethyl-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-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(1-ethyl-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): -2.9081836
• LogD (pH = 7.4): -0.12804818
• Log P: 0.60820305
• 摩尔折射率: 115.1756 cm^3
• 极化性: 38.684258 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.28
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7