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

• ChemBase编号: 692609
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: C1(C(=O)N2CC(c3n(c(=O)[nH]n3)CC)CCC2)(CC1)Cn1cncc1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H24N6O2/c1-2-23-14(19-20-16(23)25)13-4-3-8-22(10-13)15(24)17(5-6-17)11-21-9-7-18-12-21/h7,9,12-13H,2-6,8,10-11H2,1H3,(H,20,25)
• InChIKey: MPQKWIDUSYYOBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.13331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010164254
• LogD (pH = 7.4): 0.47373837
• Log P: 0.5421215
• 摩尔折射率: 91.9775 cm^3
• 极化性: 35.07659 Å^3
• 极化表面积: 82.83 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: -1.31
• LOG S: -1.9
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5