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

• ChemBase编号: 373334
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2c3c(CCO2)cccc3)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-2-5-17-15(4-1)6-11-26-19(17)14-24-10-8-22-20(24)18-12-16-13-21-7-3-9-25(16)23-18/h1-2,4-5,8,10,12,19,21H,3,6-7,9,11,13-14H2
• InChIKey: YLADDMNBNAOHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-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): -1.0223958
• LogD (pH = 7.4): 0.6115932
• Log P: 2.0608704
• 摩尔折射率: 122.2003 cm^3
• 极化性: 39.06838 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.31
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3