(3R,4S)-4-propyl-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 845785
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C15H20N6O/c1-2-3-12-7-20(8-13(12)16)15(22)11-4-5-17-14(6-11)21-9-18-19-10-21/h4-6,9-10,12-13H,2-3,7-8,16H2,1H3/t12-,13-/m0/s1
• InChIKey: VKECGOBKBFYRRU-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-propyl-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-propyl-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-propyl-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0098271
• LogD (pH = 7.4): -2.0115037
• Log P: -0.029584877
• 摩尔折射率: 95.3858 cm^3
• 极化性: 31.506897 Å^3
• 极化表面积: 89.93 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: 1
• Log P: -0.94
• LOG S: -1.9
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4