N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 633288
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N[C@@H]1[C@H](CNC1)OC
• Canonical SMILES: CO[C@H]1CNC[C@@H]1NC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C14H17N5O2/c1-21-13-8-15-7-11(13)16-14(20)12-9-19(18-17-12)10-5-3-2-4-6-10/h2-6,9,11,13,15H,7-8H2,1H3,(H,16,20)/t11-,13-/m0/s1
• InChIKey: OOJSJTAPAVIBER-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(3S,4S)-4-methoxy-3-pyrrolidinyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.707494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5098937
• LogD (pH = 7.4): -1.4842702
• Log P: 0.67498547
• 摩尔折射率: 77.5191 cm^3
• 极化性: 30.080196 Å^3
• 极化表面积: 81.07 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.44
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4