5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 691972
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCN(C3Cc4c(CC3)cccc4)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(17-6-8-19-20(14-17)23-24-22-19)26-11-9-25(10-12-26)18-7-5-15-3-1-2-4-16(15)13-18/h1-4,6,8,14,18H,5,7,9-13H2,(H,22,23,24)
• InChIKey: SZHPNRSRZJIFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.300746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9440277
• LogD (pH = 7.4): 2.5463758
• Log P: 2.6613567
• 摩尔折射率: 105.9284 cm^3
• 极化性: 40.851746 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2