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

• ChemBase编号: 437760
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c(n[nH]c2)C2CCCCC2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H30N6O/c1-2-25-18(22-23-19(25)26)15-9-6-10-24(12-15)13-16-11-20-21-17(16)14-7-4-3-5-8-14/h11,14-15H,2-10,12-13H2,1H3,(H,20,21)(H,23,26)
• InChIKey: NYFGJXDTTNBVEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78579885
• LogD (pH = 7.4): 2.4809878
• Log P: 2.9366884
• 摩尔折射率: 102.4769 cm^3
• 极化性: 38.9368 Å^3
• 极化表面积: 76.62 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: 1.5
• LOG S: -3.1
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5