6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 766353
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H25N5O/c1-13-22-20(25-24-13)14-8-10-26(11-9-14)21(27)15-6-7-19-17(12-15)16-4-2-3-5-18(16)23-19/h6-7,12,14,23H,2-5,8-11H2,1H3,(H,22,24,25)
• InChIKey: MYDGDASFHWIJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 6-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 9.136827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0428016
• LogD (pH = 7.4): 3.0353425
• Log P: 3.0430088
• 摩尔折射率: 107.2528 cm^3
• 极化性: 40.60193 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.42
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2