4-benzyl-3-{1-[(1R,2S)-2-propylcyclopropanecarbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 462499
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)[C@@H]2C[C@@H]2CCC)CC1)Cc1ccccc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-6-17-13-18(17)20(26)24-11-9-16(10-12-24)19-22-23-21(27)25(19)14-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,23,27)/t17-,18+/m0/s1
• InChIKey: UVXCCNDMEGAFAA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[(1R,2S)-2-propylcyclopropanecarbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[(1R,2S)-2-propylcyclopropanecarbonyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-(1-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.0577588
• LogD (pH = 7.4): 3.057444
• Log P: 3.0577636
• 摩尔折射率: 103.8222 cm^3
• 极化性: 40.0468 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.499121
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3