5-(4-methyl-1,4-diazepan-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 841581
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CCC1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCCN(CC1)C)C(=O)O
• InChI: InChI=1S/C17H28N4O2/c1-3-7-21-15-6-5-13(12-14(15)16(18-21)17(22)23)20-9-4-8-19(2)10-11-20/h13H,3-12H2,1-2H3,(H,22,23)
• InChIKey: KPKSPHKNXSNAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8891125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1713711
• LogD (pH = 7.4): -0.96879244
• Log P: -0.9714157
• 摩尔折射率: 102.9437 cm^3
• 极化性: 34.78104 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.6
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4