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

• ChemBase编号: 326196
• 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)C1CCN(C(=O)c2n(ncc2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccnn1C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-23-16(7-10-20-23)18(26)24-11-8-15(9-12-24)17-21-22-19(27)25(17)13-14-5-3-2-4-6-14/h2-7,10,15H,8-9,11-13H2,1H3,(H,22,27)
• InChIKey: YDIJSZRGMIUNFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3038276
• LogD (pH = 7.4): 1.3035268
• Log P: 1.3038466
• 摩尔折射率: 112.1238 cm^3
• 极化性: 37.711636 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: -1.55
• LOG S: -1.86
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4