1-({4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 379826
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C(c2occc2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C21H23N3O2/c1-15-13-16(2)24(22-15)14-17-7-9-18(10-8-17)21(25)23-11-3-5-19(23)20-6-4-12-26-20/h4,6-10,12-13,19H,3,5,11,14H2,1-2H3
• InChIKey: FFYAMKGJPOFFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-({4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethylpyrazole
• 别名: 1-(4-{[2-(2-furyl)-1-pyrrolidinyl]carbonyl}benzyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0020192
• LogD (pH = 7.4): 3.0047522
• Log P: 3.0047872
• 摩尔折射率: 112.4017 cm^3
• 极化性: 37.936977 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.53
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4