4-ethyl-3-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 623590
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)/C=C/c2cn(nc2)C)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C16H22N6O2/c1-3-22-15(18-19-16(22)24)13-5-4-8-21(11-13)14(23)7-6-12-9-17-20(2)10-12/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,19,24)/b7-6+
• InChIKey: VKYPAZPJOCJRKT-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67726654
• LogD (pH = 7.4): 0.6766025
• Log P: 0.6773453
• 摩尔折射率: 101.974 cm^3
• 极化性: 33.700535 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: -1.24
• LOG S: -1.86
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4