(2S,4R)-4-amino-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 331901
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)c2cc(n[nH]2)c2oc(cc2)C)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H23N5O3/c1-9(2)19-16(23)14-6-11(18)8-22(14)17(24)13-7-12(20-21-13)15-5-4-10(3)25-15/h4-5,7,9,11,14H,6,8,18H2,1-3H3,(H,19,23)(H,20,21)/t11-,14+/m1/s1
• InChIKey: PVDYPYCEMYNOKX-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.532875
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1128366
• LogD (pH = 7.4): -1.9053972
• Log P: -1.0137818
• 摩尔折射率: 93.0321 cm^3
• 极化性: 36.3251 Å^3
• 极化表面积: 117.25 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: 5
• 质子供体: 3
• Log P: -1.29
• LOG S: -1.93
• 极化表面积: 117.25 Å^2
• 可自由旋转的化学键: 4