1-(1-methyl-1H-imidazole-2-carbonyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 557631
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2n(ccn2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1nccn1C)Cn1cccn1
• InChI: InChI=1S/C17H22N8O/c1-22-10-7-18-16(22)17(26)24-8-3-5-13(11-24)15-21-20-14(23(15)2)12-25-9-4-6-19-25/h4,6-7,9-10,13H,3,5,8,11-12H2,1-2H3
• InChIKey: VYNJTLJAZMFZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazole-2-carbonyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylimidazole-2-carbonyl)piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-3-[4-methyl-5-(1H-pyrazol-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): -0.3290097
• LogD (pH = 7.4): -0.32710677
• Log P: -0.32708246
• 摩尔折射率: 109.2521 cm^3
• 极化性: 35.742413 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.46
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 4