1-(3-chlorophenyl)-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 379035
• 分子式: C24H22ClN5O
• 平均质量: 431.91738
• 单一同位素质量: 431.15128803
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H22ClN5O/c25-20-8-4-9-21(15-20)28-11-13-29(14-12-28)24(31)23-17-30(27-26-23)16-19-7-3-6-18-5-1-2-10-22(18)19/h1-10,15,17H,11-14,16H2
• InChIKey: BOQUQYDEKYNOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-(3-chlorophenyl)-4-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7602572
• LogD (pH = 7.4): 4.7603064
• Log P: 4.7603073
• 摩尔折射率: 134.2344 cm^3
• 极化性: 47.190052 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -6.06
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4