N-[(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 705403
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H22N4O3/c1-10-6-7-16(25-10)13-8-22(9-15(13)19-11(2)23)18(24)17-12-4-3-5-14(12)20-21-17/h6-7,13,15H,3-5,8-9H2,1-2H3,(H,19,23)(H,20,21)/t13-,15-/m1/s1
• InChIKey: AUADJMWNWYSUAJ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.898772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68121964
• LogD (pH = 7.4): 0.68122345
• Log P: 0.68122363
• 摩尔折射率: 92.9633 cm^3
• 极化性: 34.437534 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: 0.16
• LOG S: -3.14
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3