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

• ChemBase编号: 715406
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2nc3c(n2CC)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(CN2CCCC(C2)c2n[nH]c(=O)n2CC)nc2c1cccc2
• InChI: InChI=1S/C19H26N6O/c1-3-24-16-10-6-5-9-15(16)20-17(24)13-23-11-7-8-14(12-23)18-21-22-19(26)25(18)4-2/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,22,26)
• InChIKey: VIDMSNBQAXRBQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.50758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90681964
• LogD (pH = 7.4): 2.2052755
• Log P: 2.3275406
• 摩尔折射率: 100.8786 cm^3
• 极化性: 39.8008 Å^3
• 极化表面积: 65.76 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: 1
• Log P: 2.01
• LOG S: -3.5
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5