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

• ChemBase编号: 417941
• 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(OC1)cccc2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-26-17-7-4-6-16(10-17)20-18(12-23-24-20)21(25)22-11-14-9-15-5-2-3-8-19(15)27-13-14/h2-8,10,12,14H,9,11,13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: XWSYVGRGRXNKII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.760036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0155628
• LogD (pH = 7.4): 3.0137327
• Log P: 3.0156102
• 摩尔折射率: 103.4199 cm^3
• 极化性: 40.34999 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: 3.1
• LOG S: -4.5
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5