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

• ChemBase编号: 533995
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cc3c(OC(C3)C)cc2)ccn1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H21N5O/c1-13-8-15-9-14(2-3-18(15)25-13)12-23-6-5-21-19(23)17-10-16-11-20-4-7-24(16)22-17/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3
• InChIKey: YXAUYEGRXDWBTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.58
• LOG S: -1.13
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.12804781
• LogD (pH = 7.4): 1.6788775
• Log P: 2.2470229
• 摩尔折射率: 117.5032 cm^3
• 极化性: 37.21324 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1