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

• ChemBase编号: 756537
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(C(=O)N2CCC(Cc3n(c(=O)[nH]n3)CC)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H26N6O2/c1-3-5-13-11-14(19-18-13)16(24)22-8-6-12(7-9-22)10-15-20-21-17(25)23(15)4-2/h11-12H,3-10H2,1-2H3,(H,18,19)(H,21,25)
• InChIKey: YVYIXPYIIUZHOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.69782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2774327
• LogD (pH = 7.4): 1.2754667
• Log P: 1.2775815
• 摩尔折射率: 95.4383 cm^3
• 极化性: 35.507717 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.32
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 6