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

• ChemBase编号: 517099
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12c(nn(c1CCC(C2)N(Cc1cc(ncc1)C)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccnc(c1)C)C)C(=O)O
• InChI: InChI=1S/C18H24N4O2/c1-4-22-16-6-5-14(10-15(16)17(20-22)18(23)24)21(3)11-13-7-8-19-12(2)9-13/h7-9,14H,4-6,10-11H2,1-3H3,(H,23,24)
• InChIKey: DKIZBLDIHZEIOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9637618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7686356
• LogD (pH = 7.4): -0.75820035
• Log P: -0.7552236
• 摩尔折射率: 104.5514 cm^3
• 极化性: 35.231514 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.78
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5