4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-indazol-5-yl)benzamide

• ChemBase编号: 644096
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1n(c2c(c1)cc(NC(=O)c1ccc(CN3CC(CC3)N(C)C)cc1)cc2)C
• Canonical SMILES: CN(C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)cnn2C)C
• InChI: InChI=1S/C22H27N5O/c1-25(2)20-10-11-27(15-20)14-16-4-6-17(7-5-16)22(28)24-19-8-9-21-18(12-19)13-23-26(21)3/h4-9,12-13,20H,10-11,14-15H2,1-3H3,(H,24,28)
• InChIKey: UUFJWNMWUYMRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-indazol-5-yl)benzamide
• IUPAC传统名: 4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-(1-methylindazol-5-yl)benzamide
• 别名: 4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-indazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.491218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1417111
• LogD (pH = 7.4): 0.2577367
• Log P: 2.4201117
• 摩尔折射率: 125.951 cm^3
• 极化性: 44.252193 Å^3
• 极化表面积: 53.4 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: 2.62
• LOG S: -4.19
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5