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

• ChemBase编号: 633098
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H24N4O2/c1-12-6-8-14(9-7-12)16-10-24(11-18(16)21-13(2)25)20(26)19-15-4-3-5-17(15)22-23-19/h6-9,16,18H,3-5,10-11H2,1-2H3,(H,21,25)(H,22,23)/t16-,18+/m0/s1
• InChIKey: BXVMKOJSGYTIQG-FUHWJXTLSA-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-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.924849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8296614
• LogD (pH = 7.4): 1.8296652
• Log P: 1.8296653
• 摩尔折射率: 100.6707 cm^3
• 极化性: 37.51462 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.62
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3