5-(2,3-dihydro-1H-isoindol-2-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 536845
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(nn(c1CCC(N1Cc3c(C1)cccc3)C2)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1Cc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C19H23N3O2/c1-2-9-22-17-8-7-15(10-16(17)18(20-22)19(23)24)21-11-13-5-3-4-6-14(13)12-21/h3-6,15H,2,7-12H2,1H3,(H,23,24)
• InChIKey: KRRZJIGAABDARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-isoindol-2-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(1,3-dihydroisoindol-2-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(1,3-dihydro-2H-isoindol-2-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.90535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6063144
• LogD (pH = 7.4): 0.6011233
• Log P: 0.6067711
• 摩尔折射率: 105.1954 cm^3
• 极化性: 35.466778 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.77
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4