5-methoxy-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-indole

• ChemBase编号: 704532
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H22N6O2/c1-26-15-2-3-16-14(10-15)11-17(21-16)18(25)23-7-4-22(5-8-23)6-9-24-13-19-12-20-24/h2-3,10-13,21H,4-9H2,1H3
• InChIKey: GUGDVLWTYQKYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-methoxy-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-indole
• 别名: 5-methoxy-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 12.653942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42770663
• LogD (pH = 7.4): 0.4811565
• Log P: 0.52251095
• 摩尔折射率: 110.5736 cm^3
• 极化性: 38.175083 Å^3
• 极化表面积: 79.28 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: -0.95
• LOG S: -2.28
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5