5-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1-methyl-1H-1,2,3-benzotriazole

• ChemBase编号: 522009
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)c2cc3nnn(c3cc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C19H25N7O/c1-19(2,3)17-12-26(23-21-17)14-7-9-25(10-8-14)18(27)13-5-6-16-15(11-13)20-22-24(16)4/h5-6,11-12,14H,7-10H2,1-4H3
• InChIKey: PDAWVOHQRJWRBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1-methyl-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1-methyl-1,2,3-benzotriazole
• 别名: 5-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-1-methyl-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5107195
• LogD (pH = 7.4): 2.5107238
• Log P: 2.510724
• 摩尔折射率: 125.2212 cm^3
• 极化性: 39.661133 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.57
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3