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

• ChemBase编号: 363071
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-14-20(16-6-4-3-5-7-16)24-25-21(14)22(26)23-12-15-10-17-8-9-18(27-2)11-19(17)28-13-15/h3-9,11,15H,10,12-13H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: KUIHXDIREDVBNT-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]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methyl-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8250065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4490128
• LogD (pH = 7.4): 3.4488735
• Log P: 3.4490328
• 摩尔折射率: 108.3386 cm^3
• 极化性: 42.11484 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: 2.94
• LOG S: -4.46
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5