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

• ChemBase编号: 724398
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C17H26N6O2/c1-4-23-15(20-21-17(23)25)9-12-5-7-22(8-6-12)16(24)14-10-13(11(2)3)18-19-14/h10-12H,4-9H2,1-3H3,(H,18,19)(H,21,25)
• InChIKey: OFETYJOBYDDJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[3-(propan-2-yl)-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-isopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(3-isopropyl-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: 9.658255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3758688
• LogD (pH = 7.4): 1.373682
• Log P: 1.3759991
• 摩尔折射率: 95.4118 cm^3
• 极化性: 35.507423 Å^3
• 极化表面积: 93.69 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: -1.03
• LOG S: -2.16
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 5