N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 428297
• 分子式: C23H21N7O
• 平均质量: 411.45914
• 单一同位素质量: 411.18075833
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C23H21N7O/c31-23(24-13-6-14-30-22-12-4-3-11-20(22)25-28-30)21-16-29(27-26-21)15-18-9-5-8-17-7-1-2-10-19(17)18/h1-5,7-12,16H,6,13-15H2,(H,24,31)
• InChIKey: SGGIBFKNHZZXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.507735
• LogD (pH = 7.4): 3.5077212
• Log P: 3.5077395
• 摩尔折射率: 140.1548 cm^3
• 极化性: 46.533596 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.15
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7