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

• ChemBase编号: 593386
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C18H24N4O3/c1-5-22-11(2)8-15(20-22)18(24)21-9-14(16(10-21)19-13(4)23)17-7-6-12(3)25-17/h6-8,14,16H,5,9-10H2,1-4H3,(H,19,23)/t14-,16-/m1/s1
• InChIKey: ROPKRFNPJWVFCM-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.589486
• LogD (pH = 7.4): 0.5894897
• Log P: 0.58948976
• 摩尔折射率: 105.1649 cm^3
• 极化性: 35.1504 Å^3
• 极化表面积: 80.37 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: 1
• Log P: -0.12
• LOG S: -2.92
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4