1-ethyl-5-[(3-methoxy-3-oxopropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 768344
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCC(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)CCNC1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C14H21N3O4/c1-3-17-11-5-4-9(15-7-6-12(18)21-2)8-10(11)13(16-17)14(19)20/h9,15H,3-8H2,1-2H3,(H,19,20)
• InChIKey: BLMGQWIEXXBWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[(3-methoxy-3-oxopropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[(3-methoxy-3-oxopropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-[(3-methoxy-3-oxopropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.0497687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6551791
• LogD (pH = 7.4): -1.6577048
• Log P: -1.6544114
• 摩尔折射率: 87.7626 cm^3
• 极化性: 29.303698 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.71
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7