N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 390329
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H20N4O3/c1-26-16-3-2-15-8-13(12-27-19(15)9-16)11-22-20(25)18-10-17(23-24-18)14-4-6-21-7-5-14/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: PTQUPDBQPHYCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7089684
• LogD (pH = 7.4): 1.7129817
• Log P: 1.717939
• 摩尔折射率: 101.1405 cm^3
• 极化性: 39.45128 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.79
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5