1-ethyl-5-({[(propan-2-yl)carbamoyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 490341
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(=O)NC(C)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C15H24N4O3/c1-4-19-12-6-5-10(16-8-13(20)17-9(2)3)7-11(12)14(18-19)15(21)22/h9-10,16H,4-8H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: BQOIAHKEIRUQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-({[(propan-2-yl)carbamoyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{[(isopropylcarbamoyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{[2-(isopropylamino)-2-oxoethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.046914
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8478459
• LogD (pH = 7.4): -1.8696961
• Log P: -1.8476359
• 摩尔折射率: 94.1804 cm^3
• 极化性: 31.555925 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.73
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6