2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 751468
• 分子式: C16H20F3N5
• 平均质量: 339.3587096
• 单一同位素质量: 339.16708033
• SMILES: n1(nc(cc1C)C)C1CN(c2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3N5/c1-11-9-12(2)24(22-11)14-5-8-23(10-14)15-20-7-4-13(21-15)3-6-16(17,18)19/h4,7,9,14H,3,5-6,8,10H2,1-2H3
• InChIKey: JJVURVHNLHUWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7993538
• LogD (pH = 7.4): 2.8117561
• Log P: 2.8119159
• 摩尔折射率: 96.9998 cm^3
• 极化性: 30.91768 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4