N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 626684
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C
• InChI: InChI=1S/C20H21N5O/c1-24(2)18-12-14-8-6-7-11-16(14)19(18)21-20(26)17-13-25(23-22-17)15-9-4-3-5-10-15/h3-11,13,18-19H,12H2,1-2H3,(H,21,26)/t18-,19-/m1/s1
• InChIKey: WVDWJRWHBGIJNO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.567637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31402305
• LogD (pH = 7.4): 2.0851798
• Log P: 3.0408955
• 摩尔折射率: 101.6615 cm^3
• 极化性: 38.967937 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4