(2R)-1-({4-[(2-propyl-2H-1,2,3-triazol-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 471892
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(NC(=O)c2ccc(CN3[C@@H](C(=O)N)CCC3)cc2)cnn1CCC
• Canonical SMILES: CCCn1ncc(n1)NC(=O)c1ccc(cc1)CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C18H24N6O2/c1-2-9-24-20-11-16(22-24)21-18(26)14-7-5-13(6-8-14)12-23-10-3-4-15(23)17(19)25/h5-8,11,15H,2-4,9-10,12H2,1H3,(H2,19,25)(H,21,22,26)/t15-/m1/s1
• InChIKey: NAZRPIWTEMMOPN-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({4-[(2-propyl-2H-1,2,3-triazol-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({4-[(2-propyl-1,2,3-triazol-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-(4-{[(2-propyl-2H-1,2,3-triazol-4-yl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.641466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43998113
• LogD (pH = 7.4): 1.1844302
• Log P: 1.5212697
• 摩尔折射率: 112.7454 cm^3
• 极化性: 37.376366 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.85
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7