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

• ChemBase编号: 582998
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H24N6O/c1-2-15-16-5-3-4-6-17(16)22-18(15)19(26)24-10-7-23(8-11-24)9-12-25-14-20-13-21-25/h3-6,13-14,22H,2,7-12H2,1H3
• InChIKey: MNSICFVTCOVXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-indole
• IUPAC传统名: 3-ethyl-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-indole
• 别名: 3-ethyl-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 13.400419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6765288
• LogD (pH = 7.4): 1.5956339
• Log P: 1.6381723
• 摩尔折射率: 113.7526 cm^3
• 极化性: 39.261806 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.19
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5