3-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 458257
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2n(ncc2)CC)CCC1)c1ccccc1
• Canonical SMILES: CCn1nccc1C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-2-24-16(10-11-20-24)18(26)23-12-6-7-14(13-23)17-21-22-19(27)25(17)15-8-4-3-5-9-15/h3-5,8-11,14H,2,6-7,12-13H2,1H3,(H,22,27)
• InChIKey: YTLUCKQZTZFSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.253829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7499626
• LogD (pH = 7.4): 1.7444655
• Log P: 1.7500473
• 摩尔折射率: 111.8834 cm^3
• 极化性: 37.697456 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.34
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4