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

• ChemBase编号: 358962
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(sc1)C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1csc(n1)C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O2S/c1-4-7-21-15-6-5-13(8-14(15)16(19-21)17(22)23)20(3)9-12-10-24-11(2)18-12/h10,13H,4-9H2,1-3H3,(H,22,23)
• InChIKey: UEYLFBSQSIWAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-{methyl[(2-methyl-1,3-thiazol-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: 3.0069156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27850544
• LogD (pH = 7.4): -0.39605278
• Log P: -0.2797321
• 摩尔折射率: 105.7677 cm^3
• 极化性: 35.77948 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.19
• LOG S: -3.61
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6