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

• ChemBase编号: 619447
• 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)c2n[nH]cc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1n[nH]cc1)Cn1ccnc1C
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(12-25-11-8-19-13(25)2)22-23-17(26)14-5-9-24(10-6-14)18(27)15-4-7-20-21-15/h4,7-8,11,14H,3,5-6,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: SCFFMHFZWLPJGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.322867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1235783
• LogD (pH = 7.4): -0.34130535
• Log P: -0.11848786
• 摩尔折射率: 103.5302 cm^3
• 极化性: 37.576717 Å^3
• 极化表面积: 97.52 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: 1
• Log P: -1.42
• LOG S: -1.98
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5