N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 824111
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H21N3O3/c1-26-17-6-2-4-16(11-17)20-18(13-23-24-20)21(25)22-12-14-7-8-19-15(10-14)5-3-9-27-19/h2,4,6-8,10-11,13H,3,5,9,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: SQPWRBFNOVBYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.734126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2783606
• LogD (pH = 7.4): 3.2764168
• Log P: 3.2784097
• 摩尔折射率: 103.9343 cm^3
• 极化性: 40.26963 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: 3.47
• LOG S: -4.81
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5