1-(3,5-dimethyl-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 566933
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCN(CC1)CCn1ncnc1)C)C(=O)C
• InChI: InChI=1S/C17H24N6O2/c1-12-15(13(2)20-16(12)14(3)24)17(25)22-7-4-21(5-8-22)6-9-23-11-18-10-19-23/h10-11,20H,4-9H2,1-3H3
• InChIKey: XHSNXWVJXBXIBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47175446
• LogD (pH = 7.4): -0.07637463
• Log P: -0.06806542
• 摩尔折射率: 108.3764 cm^3
• 极化性: 35.471222 Å^3
• 极化表面积: 87.12 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: -0.57
• LOG S: -2.54
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5