1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 571448
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2n(c3cc4c(OC(C4)C)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CC1Cc2c(O1)ccc(c2)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H21N5O/c1-13-9-14-10-15(3-4-18(14)25-13)23-8-6-21-19(23)17-11-16-12-20-5-2-7-24(16)22-17/h3-4,6,8,10-11,13,20H,2,5,7,9,12H2,1H3
• InChIKey: KRFBQTIVPRPVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7974634
• LogD (pH = 7.4): 0.79263514
• Log P: 2.240468
• 摩尔折射率: 127.8529 cm^3
• 极化性: 37.977917 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.45
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2