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

• ChemBase编号: 755230
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(nn(c1CCC(C2)N(Cc1cc2c(non2)cc1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1ccc2c(c1)non2)C)C(=O)O
• InChI: InChI=1S/C19H23N5O3/c1-3-8-24-17-7-5-13(10-14(17)18(20-24)19(25)26)23(2)11-12-4-6-15-16(9-12)22-27-21-15/h4,6,9,13H,3,5,7-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: USVRALRTHRFSFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[(2,1,3-benzoxadiazol-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: 2.9879081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20487021
• LogD (pH = 7.4): 0.20188874
• Log P: 0.2055139
• 摩尔折射率: 112.7176 cm^3
• 极化性: 38.857273 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.27
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6