N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 522560
• 分子式: C17H19ClFN3O
• 平均质量: 335.8036632
• 单一同位素质量: 335.12006814
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N(C1CC1)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H19ClFN3O/c1-11(2)22-9-12(8-20-22)17(23)21(13-6-7-13)10-14-15(18)4-3-5-16(14)19/h3-5,8-9,11,13H,6-7,10H2,1-2H3
• InChIKey: FUXZXCSELFYEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-isopropylpyrazole-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4092536
• LogD (pH = 7.4): 3.4092653
• Log P: 3.4092655
• 摩尔折射率: 99.8456 cm^3
• 极化性: 33.23594 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5