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

• ChemBase编号: 702994
• 分子式: C15H23ClN6O
• 平均质量: 338.83572
• 单一同位素质量: 338.16218707
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(c(n[nH]2)C)Cl)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H23ClN6O/c1-4-22-14(19-20(3)15(22)23)11-6-5-7-21(8-11)9-12-13(16)10(2)17-18-12/h11H,4-9H2,1-3H3,(H,17,18)
• InChIKey: FNNVVBSHCWSLSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7557572
• LogD (pH = 7.4): 1.541615
• Log P: 1.5709081
• 摩尔折射率: 90.8537 cm^3
• 极化性: 34.253452 Å^3
• 极化表面积: 67.83 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: 0.15
• LOG S: -3.11
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4