N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 332581
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(C(=O)N(C(c2cc3c(OCCO3)cc2)C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H23N3O4/c1-15(16-8-9-20-21(12-16)28-11-10-27-20)25(2)22(26)19-13-17(23-24-19)14-29-18-6-4-3-5-7-18/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: VVDHQJIYAIBXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.102244
• LogD (pH = 7.4): 3.1013691
• Log P: 3.1022563
• 摩尔折射率: 109.1873 cm^3
• 极化性: 41.521572 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.91
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6