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

• ChemBase编号: 653008
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C20H22N4O3S/c1-11-4-6-18(27-11)14-9-24(10-17(14)21-13(3)25)20(26)16-8-15(22-23-16)19-7-5-12(2)28-19/h4-8,14,17H,9-10H2,1-3H3,(H,21,25)(H,22,23)/t14-,17-/m1/s1
• InChIKey: USVIOFAAJCSGMW-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.96317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8995292
• LogD (pH = 7.4): 1.8882549
• Log P: 1.8996798
• 摩尔折射率: 107.0105 cm^3
• 极化性: 41.132843 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.15
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4