1-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-indole

• ChemBase编号: 329570
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)c1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H22N6O/c1-21-5-4-15-2-3-16(12-17(15)21)18(25)23-9-6-22(7-10-23)8-11-24-14-19-13-20-24/h2-5,12-14H,6-11H2,1H3
• InChIKey: MFLXRMJAEOVZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-indole
• IUPAC传统名: 1-methyl-6-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}indole
• 别名: 1-methyl-6-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.042359613
• LogD (pH = 7.4): 0.94339097
• Log P: 0.98385715
• 摩尔折射率: 109.1296 cm^3
• 极化性: 37.411427 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.89
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4