5-amino-4-chloro-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 748594
• 分子式: C11H13ClN6O2
• 平均质量: 296.71292
• 单一同位素质量: 296.07885137
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCCc1nc(no1)C1CC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C11H13ClN6O2/c12-7-8(16-17-9(7)13)11(19)14-4-3-6-15-10(18-20-6)5-1-2-5/h5H,1-4H2,(H,14,19)(H3,13,16,17)
• InChIKey: UOXCDTLTSXTANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.421609
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.56974405
• LogD (pH = 7.4): 0.5658082
• Log P: 0.56980467
• 摩尔折射率: 73.3857 cm^3
• 极化性: 26.37856 Å^3
• 极化表面积: 122.72 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: 3
• Log P: -1.13
• LOG S: -1.71
• 极化表面积: 122.72 Å^2
• 可自由旋转的化学键: 5