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

• ChemBase编号: 329665
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(ccs1)C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1sccc1C)C)C(=O)O
• InChI: InChI=1S/C18H25N3O2S/c1-4-8-21-15-6-5-13(10-14(15)17(19-21)18(22)23)20(3)11-16-12(2)7-9-24-16/h7,9,13H,4-6,8,10-11H2,1-3H3,(H,22,23)
• InChIKey: AILKWLGLFVRNIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.998359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2810646
• LogD (pH = 7.4): 1.2805464
• Log P: 1.2817947
• 摩尔折射率: 108.5719 cm^3
• 极化性: 36.62928 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.68
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6