1-(difluoromethyl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 719198
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: n1c(ccn1C(F)F)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H15F2N3O2/c16-15(17)20-6-5-12(19-20)14(21)18-8-10-7-11-3-1-2-4-13(11)22-9-10/h1-6,10,15H,7-9H2,(H,18,21)
• InChIKey: MLLKSEJQYMZELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-(difluoromethyl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.047639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5764902
• LogD (pH = 7.4): 2.5764904
• Log P: 2.5764906
• 摩尔折射率: 87.0454 cm^3
• 极化性: 28.276827 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.46
• LOG S: -2.69
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4