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

• ChemBase编号: 683952
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-24-12-4-2-3-10-5-9(8-25-14(10)12)7-20-15(23)11-6-13(22-21-11)16(17,18)19/h2-4,6,9H,5,7-8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: JNMFJMOHHWXMLH-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]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3690815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.165662
• LogD (pH = 7.4): 2.123077
• Log P: 2.1662345
• 摩尔折射率: 84.1349 cm^3
• 极化性: 30.68189 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5