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

• ChemBase编号: 496551
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)[nH]nc(c1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C16H20N4O3/c1-9-6-13(19-18-9)16(22)20-7-12(14(8-20)17-11(3)21)15-5-4-10(2)23-15/h4-6,12,14H,7-8H2,1-3H3,(H,17,21)(H,18,19)/t12-,14-/m1/s1
• InChIKey: CSZPGORUNDSQLX-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.845645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4252179
• LogD (pH = 7.4): -0.42655233
• Log P: -0.4250346
• 摩尔折射率: 84.8916 cm^3
• 极化性: 31.562847 Å^3
• 极化表面积: 91.23 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: -0.5
• LOG S: -2.39
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3