1-ethyl-5-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 779526
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nn(c1CCC(C2)N(Cc1ccc(n2nccc2)cc1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccc(cc1)n1cccn1)C)C(=O)O
• InChI: InChI=1S/C21H25N5O2/c1-3-25-19-10-9-17(13-18(19)20(23-25)21(27)28)24(2)14-15-5-7-16(8-6-15)26-12-4-11-22-26/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3,(H,27,28)
• InChIKey: UMGUJRNVDFVCEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 120.4785 cm^3
• 极化性: 41.433304 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.0003006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41805348
• LogD (pH = 7.4): 0.41719598
• Log P: 0.41878265

Provided by Chembridge

• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.25