N-[(3S,4R)-1-(5-methoxy-1H-indazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 346034
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C18H24N4O3/c1-4-5-12-9-22(10-16(12)19-11(2)23)18(24)17-14-8-13(25-3)6-7-15(14)20-21-17/h6-8,12,16H,4-5,9-10H2,1-3H3,(H,19,23)(H,20,21)/t12-,16-/m1/s1
• InChIKey: VZIARTGMJGJMLV-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-methoxy-1H-indazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-methoxy-1H-indazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-methoxy-1H-indazol-3-yl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.400383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.160999
• LogD (pH = 7.4): 1.1605816
• Log P: 1.1610048
• 摩尔折射率: 94.6147 cm^3
• 极化性: 37.059444 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.14
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5