3-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-(1-methyl-1H-indazol-5-yl)benzamide

• ChemBase编号: 382428
• 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)c1cc(CN3CCN(CCC3)C)ccc1)cc2)C
• Canonical SMILES: CN1CCCN(CC1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C22H27N5O/c1-25-9-4-10-27(12-11-25)16-17-5-3-6-18(13-17)22(28)24-20-7-8-21-19(14-20)15-23-26(21)2/h3,5-8,13-15H,4,9-12,16H2,1-2H3,(H,24,28)
• InChIKey: HUSBUCVWCKLMND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.467147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92899555
• LogD (pH = 7.4): 0.6707205
• Log P: 2.3603446
• 摩尔折射率: 126.2808 cm^3
• 极化性: 44.252247 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.47
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4