N-(1-methyl-1H-indazol-3-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase编号: 418286
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)c1cc(CN2C(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)C(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C21H24N4O/c1-15-7-6-12-25(15)14-16-8-5-9-17(13-16)21(26)22-20-18-10-3-4-11-19(18)24(2)23-20/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3,(H,22,23,26)
• InChIKey: VUXZGBIXGBWHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-3-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(1-methylindazol-3-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• 别名: N-(1-methyl-1H-indazol-3-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.030086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8876228
• LogD (pH = 7.4): 2.6094582
• Log P: 3.8700953
• 摩尔折射率: 117.6386 cm^3
• 极化性: 40.89116 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.47
• LOG S: -4.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4