4-chloro-1-methyl-5-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 838251
• 分子式: C14H15ClF3N5O
• 平均质量: 361.7500096
• 单一同位素质量: 361.09172247
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C14H15ClF3N5O/c1-21-11(10(15)12(20-21)14(16,17)18)13(24)23-7-2-4-9(23)8-22-6-3-5-19-22/h3,5-6,9H,2,4,7-8H2,1H3
• InChIKey: RUJABUJNYJFMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-5-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 4-chloro-1-methyl-5-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3-(trifluoromethyl)pyrazole
• 别名: 4-chloro-1-methyl-5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-3-(trifluoromethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1818564
• LogD (pH = 7.4): 2.1819868
• Log P: 2.1819885
• 摩尔折射率: 104.3208 cm^3
• 极化性: 29.958672 Å^3
• 极化表面积: 55.95 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: 1.48
• LOG S: -3.1
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3