5-(azepan-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 659565
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C17H25N3O2/c1-2-9-20-15-8-7-13(19-10-5-3-4-6-11-19)12-14(15)16(18-20)17(21)22/h2,13H,1,3-12H2,(H,21,22)
• InChIKey: YDSXYLMCSYQKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepan-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(azepan-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-azepan-1-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8989463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27739337
• LogD (pH = 7.4): 0.27586123
• Log P: 0.2779434
• 摩尔折射率: 98.6613 cm^3
• 极化性: 33.08748 Å^3
• 极化表面积: 58.36 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: 2.71
• LOG S: -3.73
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4