1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 504228
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(cc3c(c2)OCCO3)OC)ccn1
• Canonical SMILES: COc1cc2OCCOc2cc1Cn1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H21N5O3/c1-25-16-10-18-17(26-6-7-27-18)8-13(16)12-23-4-3-21-19(23)15-9-14-11-20-2-5-24(14)22-15/h3-4,8-10,20H,2,5-7,11-12H2,1H3
• InChIKey: HNKPIFGRNPYTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0712533
• LogD (pH = 7.4): 0.735549
• Log P: 1.3036919
• 摩尔折射率: 120.7322 cm^3
• 极化性: 38.658096 Å^3
• 极化表面积: 75.36 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: -0.32
• LOG S: -1.91
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4