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

• ChemBase编号: 716182
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H21N7O2/c26-17-12-16(21-25(17)15-4-2-1-3-5-15)18(27)23-9-6-22(7-10-23)8-11-24-14-19-13-20-24/h1-5,12-14,21H,6-11H2
• InChIKey: JCRJLBGTMCHCKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.996678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.638513
• LogD (pH = 7.4): -1.4963887
• Log P: -1.5551958
• 摩尔折射率: 123.4534 cm^3
• 极化性: 37.58923 Å^3
• 极化表面积: 86.6 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: 1
• Log P: -0.65
• LOG S: -2.63
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 5