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

• ChemBase编号: 524942
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1n(c2c(c1CNC(=O)c1c(C3CNCC3)cccc1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1ccccc1C1CNCC1)nn2C
• InChI: InChI=1S/C21H24N4O/c1-14-7-8-20-18(11-14)19(24-25(20)2)13-23-21(26)17-6-4-3-5-16(17)15-9-10-22-12-15/h3-8,11,15,22H,9-10,12-13H2,1-2H3,(H,23,26)
• InChIKey: UXTKWWCTDCQLPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.969208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.68257964
• LogD (pH = 7.4): -0.31857997
• Log P: 2.5521164
• 摩尔折射率: 115.1388 cm^3
• 极化性: 40.5392 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4