5-[methyl(1,2-oxazol-5-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 842840
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c12c(nn(c1CCC(C2)N(Cc1oncc1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1ccno1)C)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-3-8-20-14-5-4-11(9-13(14)15(18-20)16(21)22)19(2)10-12-6-7-17-23-12/h6-7,11H,3-5,8-10H2,1-2H3,(H,21,22)
• InChIKey: SPMAUKQAEGVLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(1,2-oxazol-5-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[methyl(1,2-oxazol-5-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[(isoxazol-5-ylmethyl)(methyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0029294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86000425
• LogD (pH = 7.4): -0.88855433
• Log P: -0.8600778
• 摩尔折射率: 97.9603 cm^3
• 极化性: 32.242443 Å^3
• 极化表面积: 84.39 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: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.52
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6