N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 733866
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C17H23N5O2/c1-10-3-6-13-12(9-10)15(20-19-13)17(23)22(2)8-7-14-18-16(24-21-14)11-4-5-11/h10-11H,3-9H2,1-2H3,(H,19,20)
• InChIKey: FMCBFVMREJSNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.277113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1425927
• LogD (pH = 7.4): 2.1426377
• Log P: 2.142695
• 摩尔折射率: 91.3804 cm^3
• 极化性: 33.305904 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.21
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5