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

• ChemBase编号: 852262
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H20N4O2S/c1-10-3-5-16(24-10)12-8-22(9-13(12)19)18(23)15-7-14(20-21-15)17-6-4-11(2)25-17/h3-7,12-13H,8-9,19H2,1-2H3,(H,20,21)/t12-,13-/m0/s1
• InChIKey: RQAYLOQTHUYZKT-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.168629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7418814
• LogD (pH = 7.4): 0.7214887
• Log P: 1.587944
• 摩尔折射率: 97.5667 cm^3
• 极化性: 37.74516 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: 1.17
• LOG S: -2.8
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 3