N-(1H-indazol-4-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide

• ChemBase编号: 549049
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(NC(=O)c3cc(CN4CCC(=O)NCC4C)ccc3)cccc1[nH]nc2
• Canonical SMILES: O=C1CCN(C(CN1)C)Cc1cccc(c1)C(=O)Nc1cccc2c1cn[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-14-11-22-20(27)8-9-26(14)13-15-4-2-5-16(10-15)21(28)24-18-6-3-7-19-17(18)12-23-25-19/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,22,27)(H,23,25)(H,24,28)
• InChIKey: RDFOBJGPYNXWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-4-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide
• IUPAC传统名: N-(1H-indazol-4-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide
• 别名: N-1H-indazol-4-yl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.054029
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5002737
• LogD (pH = 7.4): 1.2123579
• Log P: 1.7063688
• 摩尔折射率: 110.102 cm^3
• 极化性: 42.142834 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 0.6
• LOG S: -2.46
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4