N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-(4-phenylphenyl)acetamide

• ChemBase编号: 647816
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(nnn(c1)CCNC(=O)Cc1ccc(c2ccccc2)cc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nnn(c1)CCNC(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H30N6O2/c1-29-13-5-14-30(17-16-29)25(33)23-19-31(28-27-23)15-12-26-24(32)18-20-8-10-22(11-9-20)21-6-3-2-4-7-21/h2-4,6-11,19H,5,12-18H2,1H3,(H,26,32)
• InChIKey: WMKYQJFWGFFKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-(4-phenylphenyl)acetamide
• IUPAC传统名: N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}-2-(4-phenylphenyl)acetamide
• 别名: 2-(4-biphenylyl)-N-(2-{4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.368435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0071647386
• LogD (pH = 7.4): 1.6793423
• Log P: 2.1145802
• 摩尔折射率: 139.9854 cm^3
• 极化性: 50.06033 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.41
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7