N-[(3S,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 657679
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H25ClN4O/c1-4-6-13-9-23(10-15(13)20-12(2)24)11-16-18-14(19)7-5-8-17(18)22(3)21-16/h5,7-8,13,15H,4,6,9-11H2,1-3H3,(H,20,24)/t13-,15-/m1/s1
• InChIKey: ABGKGGCCOUBHTI-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.092036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6476476
• LogD (pH = 7.4): 2.1582575
• Log P: 2.3854227
• 摩尔折射率: 107.693 cm^3
• 极化性: 38.696426 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5