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

• ChemBase编号: 635545
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2[nH]nc(c2)C)CCC1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8O/c1-12-8-14(20-19-12)17(26)25-6-3-4-13(9-25)16-22-21-15(23(16)2)10-24-7-5-18-11-24/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3,(H,19,20)
• InChIKey: WYQHDKSTNIWOGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3025867
• LogD (pH = 7.4): -0.839154
• Log P: -0.7769321
• 摩尔折射率: 99.0279 cm^3
• 极化性: 35.739902 Å^3
• 极化表面积: 97.52 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: 1
• Log P: -1.53
• LOG S: -1.79
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 4