1-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 759197
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2oc(c(c2)CN2CCCC2)CC)CC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-19-17(13-23-8-5-6-9-23)12-20(27-19)21(26)24-10-7-18(14-24)25-16(3)11-15(2)22-25/h11-12,18H,4-10,13-14H2,1-3H3
• InChIKey: NJWDDIUNVXJQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

Provided by Chembridge

• LOG S: -3.62
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.01

JChem

• 摩尔折射率: 118.3783 cm^3
• 极化性: 40.209816 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67389953
• LogD (pH = 7.4): 1.1018158
• Log P: 1.9094771