1-(5-chloro-2-methylphenyl)-4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 399274
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)c1nnn(c1)CC1CCCO1)C
• InChI: InChI=1S/C19H24ClN5O2/c1-14-4-5-15(20)11-18(14)23-6-8-24(9-7-23)19(26)17-13-25(22-21-17)12-16-3-2-10-27-16/h4-5,11,13,16H,2-3,6-10,12H2,1H3
• InChIKey: NEBBXAIUDZZSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-4-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9782865
• LogD (pH = 7.4): 2.9783666
• Log P: 2.9783676
• 摩尔折射率: 116.4675 cm^3
• 极化性: 39.255077 Å^3

Provided by Chembridge

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -4.42