5-cyclobutyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 826831
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(oc(nn1)C1CCC1)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(c1nnc(o1)C1CCC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H23N5O/c1-21(16-20-19-15(22-16)11-6-5-7-11)10-14-12-8-3-2-4-9-13(12)17-18-14/h11H,2-10H2,1H3,(H,17,18)
• InChIKey: RBXJGLUOVMWEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.421218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8653424
• LogD (pH = 7.4): 2.8654532
• Log P: 2.8654547
• 摩尔折射率: 87.2189 cm^3
• 极化性: 31.562834 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: 2.61
• LOG S: -4.38
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4