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

• ChemBase编号: 741147
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1c(c2c(o1)cccc2)C)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1oc2c(c1C)cccc2)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-3-10-24-17-9-8-14(11-16(17)20(23-24)21(25)26)22-12-19-13(2)15-6-4-5-7-18(15)27-19/h4-7,14,22H,3,8-12H2,1-2H3,(H,25,26)
• InChIKey: MTAQZWKEMDGRQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.050696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3234988
• LogD (pH = 7.4): 1.3160456
• Log P: 1.3241299
• 摩尔折射率: 115.1059 cm^3
• 极化性: 40.49612 Å^3
• 极化表面积: 80.29 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: 3.56
• LOG S: -4.92
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6