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

• ChemBase编号: 858836
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c12c(nn(c1CCC(C2)N1CCCC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCCC1)C(=O)O
• InChI: InChI=1S/C15H23N3O2/c1-2-7-18-13-6-5-11(17-8-3-4-9-17)10-12(13)14(16-18)15(19)20/h11H,2-10H2,1H3,(H,19,20)
• InChIKey: XNUVETPAQNNYDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8996594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46359423
• LogD (pH = 7.4): -0.46806747
• Log P: -0.46312523
• 摩尔折射率: 89.5692 cm^3
• 极化性: 29.577473 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: 1.82
• LOG S: -2.78
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4