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

• ChemBase编号: 433809
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1oc(nn1)c1ccccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nnc(o1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-2-24-15-9-8-13(10-14(15)17(23-24)19(25)26)20-11-16-21-22-18(27-16)12-6-4-3-5-7-12/h3-7,13,20H,2,8-11H2,1H3,(H,25,26)
• InChIKey: PFGWAJKRHSQNSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0542085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.71115595
• LogD (pH = 7.4): -0.8629925
• Log P: -0.712259
• 摩尔折射率: 122.1763 cm^3
• 极化性: 37.934814 Å^3
• 极化表面积: 106.07 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: 2
• Log P: 0.69
• LOG S: -2.47
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 6