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

• ChemBase编号: 357103
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nn(cc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccn(n1)C)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(12-24-11-7-19-13-24)20-21-17(26)14-4-9-25(10-5-14)18(27)15-6-8-23(2)22-15/h6-8,11,13-14H,3-5,9-10,12H2,1-2H3
• InChIKey: KVPKMYKCZWKVDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64334536
• LogD (pH = 7.4): -0.17858574
• Log P: -0.11787652
• 摩尔折射率: 114.3055 cm^3
• 极化性: 37.573555 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: -1.65
• LOG S: -1.79
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5