3-{[methyl(pyridin-3-ylmethyl)amino]methyl}-N-(1-methyl-1H-indazol-5-yl)benzamide

• ChemBase编号: 858302
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1n(c2c(c1)cc(NC(=O)c1cc(CN(Cc3cnccc3)C)ccc1)cc2)C
• Canonical SMILES: CN(Cc1cccnc1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C23H23N5O/c1-27(16-18-6-4-10-24-13-18)15-17-5-3-7-19(11-17)23(29)26-21-8-9-22-20(12-21)14-25-28(22)2/h3-14H,15-16H2,1-2H3,(H,26,29)
• InChIKey: LGBRNYRBPMKPKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.467128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0221169
• LogD (pH = 7.4): 2.6362824
• Log P: 2.960066
• 摩尔折射率: 127.821 cm^3
• 极化性: 44.78328 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.82
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6