1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one

• ChemBase编号: 422532
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCc2occc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CCc1ccco1
• InChI: InChI=1S/C16H21N3O2/c1-12-10-13(2)19(17-12)14-7-8-18(11-14)16(20)6-5-15-4-3-9-21-15/h3-4,9-10,14H,5-8,11H2,1-2H3
• InChIKey: ONWUSSIQXYZJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
• 别名: 1-{1-[3-(2-furyl)propanoyl]-3-pyrrolidinyl}-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): 1.1062568
• LogD (pH = 7.4): 1.1089908
• Log P: 1.1090257
• 摩尔折射率: 91.4273 cm^3
• 极化性: 30.499767 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: 2.08
• LOG S: -3.07
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4