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

• ChemBase编号: 783691
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-26-20-9-5-3-7-16(20)17-11-18(24-23-17)21(25)22-12-14-10-15-6-2-4-8-19(15)27-13-14/h2-9,11,14H,10,12-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: XMFMIWFRPSTYNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.184376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9355142
• LogD (pH = 7.4): 2.9287086
• Log P: 2.9356115
• 摩尔折射率: 103.2974 cm^3
• 极化性: 40.35436 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: 2.35
• LOG S: -3.86
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5