1-(2-{4-[(4-phenylphenyl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 644822
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: c1(nnn(c1)CCN1CCN(Cc2ccc(c3ccccc3)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H32N6O/c1-20(2)26-25(32)24-19-31(28-27-24)17-16-29-12-14-30(15-13-29)18-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-11,19-20H,12-18H2,1-2H3,(H,26,32)
• InChIKey: AYNMRFCEPCWHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-phenylphenyl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-{4-[(4-phenylphenyl)methyl]piperazin-1-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[4-(4-biphenylylmethyl)-1-piperazinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.848133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8019305
• LogD (pH = 7.4): 2.5754492
• Log P: 3.4912422
• 摩尔折射率: 139.9069 cm^3
• 极化性: 50.32248 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.95
• LOG S: -4.01
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7