1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 662738
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCc2c[nH]nc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCc1c[nH]nc1)Cn1cccn1
• InChI: InChI=1S/C19H26N8O/c1-2-27-17(14-26-9-3-8-22-26)23-24-19(27)16-6-10-25(11-7-16)18(28)5-4-15-12-20-21-13-15/h3,8-9,12-13,16H,2,4-7,10-11,14H2,1H3,(H,20,21)
• InChIKey: MQCCHZAMPPGPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11956094
• LogD (pH = 7.4): 0.119979754
• Log P: 0.11998515
• 摩尔折射率: 119.1658 cm^3
• 极化性: 39.678062 Å^3
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.49
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 7