5-{[(2,6-dimethylpyridin-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 750180
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc(nc(c1)C)C)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cc(C)nc(c1)C)C(=O)O
• InChI: InChI=1S/C19H26N4O2/c1-4-7-23-17-6-5-15(10-16(17)18(22-23)19(24)25)20-11-14-8-12(2)21-13(3)9-14/h8-9,15,20H,4-7,10-11H2,1-3H3,(H,24,25)
• InChIKey: RYAVEDMKYUTGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,6-dimethylpyridin-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[(2,6-dimethylpyridin-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-{[(2,6-dimethylpyridin-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0320764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25211033
• LogD (pH = 7.4): -0.22556095
• Log P: -0.22464322
• 摩尔折射率: 108.3722 cm^3
• 极化性: 36.99463 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.17
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6