(3R,4S)-4-phenyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 743370
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C19H19N5O/c20-17-11-23(10-16(17)14-6-2-1-3-7-14)19(25)15-8-4-5-9-18(15)24-13-21-12-22-24/h1-9,12-13,16-17H,10-11,20H2/t16-,17+/m1/s1
• InChIKey: VXVIAYHCALLEQV-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4669465
• LogD (pH = 7.4): -0.14555721
• Log P: 1.4348826
• 摩尔折射率: 97.4934 cm^3
• 极化性: 37.118538 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.11
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3