N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 444083
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nn(c(c1)c1ccccc1)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O2/c1-24-19(16-7-3-2-4-8-16)12-18(23-24)21(25)22-13-15-11-17-9-5-6-10-20(17)26-14-15/h2-10,12,15H,11,13-14H2,1H3,(H,22,25)
• InChIKey: XUZPQSJZFUACLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-5-phenylpyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.257482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2169576
• LogD (pH = 7.4): 3.2169588
• Log P: 3.2169588
• 摩尔折射率: 112.0502 cm^3
• 极化性: 39.601116 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: 2.86
• LOG S: -4.18
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4