1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 730623
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3cncc3)CC)CC2)c(nn(c1)C)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cn(nc1C)C)Cn1cncc1
• InChI: InChI=1S/C19H26N8O/c1-4-27-17(12-25-10-7-20-13-25)21-22-18(27)15-5-8-26(9-6-15)19(28)16-11-24(3)23-14(16)2/h7,10-11,13,15H,4-6,8-9,12H2,1-3H3
• InChIKey: IPUPWDLBJNQOFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1,3-dimethylpyrazole-4-carbonyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8979686
• LogD (pH = 7.4): -0.4330677
• Log P: -0.37235668
• 摩尔折射率: 119.269 cm^3
• 极化性: 39.32518 Å^3
• 极化表面积: 86.66 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: -0.57
• LOG S: -2.81
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5