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

• ChemBase编号: 389375
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cc3c(OC(C3)C)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C19H26N4O2/c1-3-23-18(20-21-19(23)24)15-6-8-22(9-7-15)12-14-4-5-17-16(11-14)10-13(2)25-17/h4-5,11,13,15H,3,6-10,12H2,1-2H3,(H,21,24)
• InChIKey: SNDDVASSSQMVEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.525579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5018491
• LogD (pH = 7.4): 1.1997873
• Log P: 2.3954256
• 摩尔折射率: 97.3414 cm^3
• 极化性: 37.276733 Å^3
• 极化表面积: 57.17 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: 3.09
• LOG S: -4.33
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4