5-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 762120
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(OCCC2)cc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)CCCO2)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-23-17-7-6-15(11-16(17)19(22-23)20(24)25)21-12-13-5-8-18-14(10-13)4-3-9-26-18/h5,8,10,15,21H,2-4,6-7,9,11-12H2,1H3,(H,24,25)
• InChIKey: JWQGFNDMQHERTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.045622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53518957
• LogD (pH = 7.4): 0.5347782
• Log P: 0.53600806
• 摩尔折射率: 111.1959 cm^3
• 极化性: 37.92127 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.14
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5