N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 555375
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-23-12(7-14(22-23)17(18,19)20)16(24)21-8-10-6-11-4-3-5-13(25-2)15(11)26-9-10/h3-5,7,10H,6,8-9H2,1-2H3,(H,21,24)
• InChIKey: GXDOUSAXGYYQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2899103
• LogD (pH = 7.4): 2.2899106
• Log P: 2.2899106
• 摩尔折射率: 99.3509 cm^3
• 极化性: 32.415924 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.8
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5