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

• ChemBase编号: 518631
• 分子式: C16H17F2N3O3
• 平均质量: 337.3212864
• 单一同位素质量: 337.12379786
• SMILES: n1c(ccn1C(F)F)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H17F2N3O3/c1-23-13-4-2-3-11-7-10(9-24-14(11)13)8-19-15(22)12-5-6-21(20-12)16(17)18/h2-6,10,16H,7-9H2,1H3,(H,19,22)
• InChIKey: YFQNUMCGJSKNIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.047639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.418819
• LogD (pH = 7.4): 2.4188192
• Log P: 2.4188192
• 摩尔折射率: 93.5086 cm^3
• 极化性: 30.836987 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: 1.28
• LOG S: -2.75
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5