N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-cyclopropyl-N-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 423145
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(oc(nn1)C1CC1)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(c1nnc(o1)C1CC1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H21N5O/c1-14(2,3)11-7-10(15-16-11)8-19(4)13-18-17-12(20-13)9-5-6-9/h7,9H,5-6,8H2,1-4H3,(H,15,16)
• InChIKey: RJXUFSOYOVVQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-cyclopropyl-N-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-cyclopropyl-N-methyl-1,3,4-oxadiazol-2-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-cyclopropyl-N-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.412947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5288427
• LogD (pH = 7.4): 2.529398
• Log P: 2.529405
• 摩尔折射率: 79.1968 cm^3
• 极化性: 28.686764 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.31
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5