2-[3-methyl-4-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 415703
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(nn(c2)CCO)C)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC1c1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-11(2)15-17-16(23-19-15)14-5-4-6-20(14)9-13-10-21(7-8-22)18-12(13)3/h10-11,14,22H,4-9H2,1-3H3
• InChIKey: AOTPWDSCMWVNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5595052
• LogD (pH = 7.4): 1.6490674
• Log P: 1.7167704
• 摩尔折射率: 100.0557 cm^3
• 极化性: 33.301834 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.89
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 6