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

• ChemBase编号: 350390
• 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)c1ncccc1)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C20H20N4O3/c1-26-15-6-5-14-8-13(12-27-19(14)9-15)11-22-20(25)18-10-17(23-24-18)16-4-2-3-7-21-16/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CAIBUEMMXNHMJD-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-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.858666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1035848
• LogD (pH = 7.4): 2.0893102
• Log P: 2.1037893
• 摩尔折射率: 100.7685 cm^3
• 极化性: 39.45973 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: 1.13
• LOG S: -2.82
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5