5-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase编号: 736943
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(oc(nn1)CC)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CCc1nnc(o1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C13H19N5O/c1-3-12-16-17-13(19-12)18(2)8-11-9-6-4-5-7-10(9)14-15-11/h3-8H2,1-2H3,(H,14,15)
• InChIKey: FSVBITHCFPPZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine
• 别名: 5-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.421045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8969445
• LogD (pH = 7.4): 1.8970554
• Log P: 1.8970568
• 摩尔折射率: 75.2446 cm^3
• 极化性: 26.780281 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.98
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4