1-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 633532
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2oc(cc2)Cn2cncc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C18H21N5O2/c1-13-9-14(2)23(20-13)15-5-7-22(10-15)18(24)17-4-3-16(25-17)11-21-8-6-19-12-21/h3-4,6,8-9,12,15H,5,7,10-11H2,1-2H3
• InChIKey: GEQHTPBASTWDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-pyrrolidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.060934596
• LogD (pH = 7.4): 0.5282535
• Log P: 0.58987945
• 摩尔折射率: 104.9625 cm^3
• 极化性: 34.80363 Å^3
• 极化表面积: 69.09 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: 0
• Log P: 0.62
• LOG S: -2.2
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 4