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

• ChemBase编号: 736890
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCNc1c(cncc1)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCNc1ccncc1C)C(=O)O
• InChI: InChI=1S/C18H25N5O2/c1-3-23-16-5-4-13(10-14(16)17(22-23)18(24)25)20-8-9-21-15-6-7-19-11-12(15)2/h6-7,11,13,20H,3-5,8-10H2,1-2H3,(H,19,21)(H,24,25)
• InChIKey: FVCVRIZMWBGDTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.04365
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9249046
• LogD (pH = 7.4): -1.6045369
• Log P: -0.5608869
• 摩尔折射率: 109.3766 cm^3
• 极化性: 36.380806 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.97
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7