1-(5-methyl-1H-indazole-3-carbonyl)azepan-4-amine

• ChemBase编号: 788804
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C15H20N4O/c1-10-4-5-13-12(9-10)14(18-17-13)15(20)19-7-2-3-11(16)6-8-19/h4-5,9,11H,2-3,6-8,16H2,1H3,(H,17,18)
• InChIKey: QJGWPECDLASXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1H-indazole-3-carbonyl)azepan-4-amine
• IUPAC传统名: 1-(5-methyl-1H-indazole-3-carbonyl)azepan-4-amine
• 别名: 1-[(5-methyl-1H-indazol-3-yl)carbonyl]-4-azepanamine

理论计算性质

JChem

• Acid pKa: 10.542456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7967755
• LogD (pH = 7.4): -1.2502832
• Log P: 0.7747117
• 摩尔折射率: 79.6405 cm^3
• 极化性: 31.099525 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.79
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 1