2-methyl-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 332876
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(C(=O)N2CCN(C(=O)C3N(Cc4c(C3)cccc4)C)CC2)nc[nH]n1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H22N6O2/c1-22-11-14-5-3-2-4-13(14)10-15(22)17(25)23-6-8-24(9-7-23)18(26)16-19-12-20-21-16/h2-5,12,15H,6-11H2,1H3,(H,19,20,21)
• InChIKey: DPYHZZCPIOBCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 8.268033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2161316
• LogD (pH = 7.4): 0.2345456
• Log P: 0.25239336
• 摩尔折射率: 98.87 cm^3
• 极化性: 36.575554 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.58
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2