5-{[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 748628
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(no1)C1CC1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1onc(n1)C1CC1)C)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-3-8-23-14-7-6-12(9-13(14)16(20-23)18(24)25)22(2)10-15-19-17(21-26-15)11-4-5-11/h11-12H,3-10H2,1-2H3,(H,24,25)
• InChIKey: BELBMICLGDGBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0054817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41134596
• LogD (pH = 7.4): -0.61750716
• Log P: -0.41098732
• 摩尔折射率: 108.6075 cm^3
• 极化性: 36.108147 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7