N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 704570
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)n(nc(c1)C(C)C)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N(C1CC1)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H21ClFN3O/c1-11(2)16-9-17(22(3)21-16)18(24)23(12-7-8-12)10-13-14(19)5-4-6-15(13)20/h4-6,9,11-12H,7-8,10H2,1-3H3
• InChIKey: RNJICKAYQIHJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.930703
• LogD (pH = 7.4): 3.9307752
• Log P: 3.930776
• 摩尔折射率: 104.3486 cm^3
• 极化性: 34.990974 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: 1.87
• LOG S: -3.35
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5