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

• ChemBase编号: 748047
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCn2c(=O)[nH]c3c2cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N6O3/c1-2-24-17(21-22-19(24)28)13-7-10-23(11-8-13)16(26)9-12-25-15-6-4-3-5-14(15)20-18(25)27/h3-6,13H,2,7-12H2,1H3,(H,20,27)(H,22,28)
• InChIKey: GLIHXMBYMXVPHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86289227
• LogD (pH = 7.4): 0.86258316
• Log P: 0.86289626
• 摩尔折射率: 104.0594 cm^3
• 极化性: 38.75191 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 108.78 Å^2
• 可自由旋转的化学键: 5