N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 853704
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1n(c2c(c1CNC(=O)C(N1CCCC1)c1cnccc1)cc(cc2)C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H25N5O/c1-15-7-8-19-17(12-15)18(24-25(19)2)14-23-21(27)20(26-10-3-4-11-26)16-6-5-9-22-13-16/h5-9,12-13,20H,3-4,10-11,14H2,1-2H3,(H,23,27)
• InChIKey: WGEISDBNTBZCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.413932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30739972
• LogD (pH = 7.4): 1.776368
• Log P: 1.975545
• 摩尔折射率: 116.8963 cm^3
• 极化性: 41.763683 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.82
• LOG S: -2.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5