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

• ChemBase编号: 641661
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)CC(C(=O)N2CCN(CCn3ncnc3)CC2)c2c1cccc2)C
• Canonical SMILES: O=C(C1CC(=O)N(c2c1cccc2)C)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H24N6O2/c1-22-17-5-3-2-4-15(17)16(12-18(22)26)19(27)24-9-6-23(7-10-24)8-11-25-14-20-13-21-25/h2-5,13-14,16H,6-12H2,1H3
• InChIKey: ZZSJKEDIHSVLQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.7799
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3754064
• LogD (pH = 7.4): -0.4137921
• Log P: -0.36598018
• 摩尔折射率: 113.3739 cm^3
• 极化性: 38.519646 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.18
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4