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

• ChemBase编号: 560190
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2[nH]c(=O)[nH]c2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]1)Cn1cccn1
• InChI: InChI=1S/C17H22N8O2/c1-2-25-14(11-24-7-3-6-19-24)21-22-15(25)12-4-8-23(9-5-12)16(26)13-10-18-17(27)20-13/h3,6-7,10,12H,2,4-5,8-9,11H2,1H3,(H2,18,20,27)
• InChIKey: VGZPMLFSQGPEOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.123475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98038703
• LogD (pH = 7.4): -0.98753005
• Log P: -0.9800103
• 摩尔折射率: 111.1617 cm^3
• 极化性: 36.55668 Å^3
• 极化表面积: 109.97 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.37
• 极化表面积: 117.49 Å^2
• 可自由旋转的化学键: 5