(3R,4S)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-phenylpyrrolidin-3-amine

• ChemBase编号: 320722
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccccc2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-12-7-8-18(25-12)16-9-17(22-21-16)19(24)23-10-14(15(20)11-23)13-5-3-2-4-6-13/h2-9,14-15H,10-11,20H2,1H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: AOAUBUGZSXSKDT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 8.494882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3426673
• LogD (pH = 7.4): -0.025945615
• Log P: 0.8058247
• 摩尔折射率: 95.8273 cm^3
• 极化性: 37.32578 Å^3
• 极化表面积: 88.15 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: 2
• Log P: 1.03
• LOG S: -2.53
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 3