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

• ChemBase编号: 850166
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12c(nn(c1CCC(C2)N(Cc1noc2c1CCCC2)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1noc2c1CCCC2)C)C(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-3-10-24-17-9-8-13(11-15(17)19(21-24)20(25)26)23(2)12-16-14-6-4-5-7-18(14)27-22-16/h13H,3-12H2,1-2H3,(H,25,26)
• InChIKey: MKDFQCXVKKWYTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0044498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.520072
• LogD (pH = 7.4): 0.4149279
• Log P: 0.5187035
• 摩尔折射率: 115.0743 cm^3
• 极化性: 38.70479 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: 2.86
• LOG S: -4.36
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6