1-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 581867
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(nn(c1CCC(N1Cc3c(CC1)cccc3)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C19H23N3O2/c1-2-22-17-8-7-15(11-16(17)18(20-22)19(23)24)21-10-9-13-5-3-4-6-14(13)12-21/h3-6,15H,2,7-12H2,1H3,(H,23,24)
• InChIKey: CRYVRUCFFUMPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-yl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1248486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37371048
• LogD (pH = 7.4): 0.30032325
• Log P: 0.37242183
• 摩尔折射率: 105.4264 cm^3
• 极化性: 35.39325 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.8
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3