5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazole

• ChemBase编号: 699419
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2cc3c(OCO3)cc2)C(c2n(c(cc2)C)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2C)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O4/c1-13-3-5-18-14(2)25(8-7-24(13)18)21(26)17-9-15(22-23-17)11-27-16-4-6-19-20(10-16)29-12-28-19/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: ZYINPMGPOBHDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-5-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2H-pyrazole
• 别名: 2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.071208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4639423
• LogD (pH = 7.4): 2.4630525
• Log P: 2.463955
• 摩尔折射率: 106.7105 cm^3
• 极化性: 40.29095 Å^3
• 极化表面积: 81.61 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.02
• 极化表面积: 81.61 Å^2
• 可自由旋转的化学键: 4