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

• ChemBase编号: 519757
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2(Cn3nc(cc3C)C)CC2)ccn1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H27N7/c1-15-10-16(2)27(23-15)14-20(4-5-20)13-25-9-7-22-19(25)18-11-17-12-21-6-3-8-26(17)24-18/h7,9-11,21H,3-6,8,12-14H2,1-2H3
• InChIKey: IGWHKMHSJDRHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-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): -1.6774153
• LogD (pH = 7.4): -0.03724726
• Log P: 1.4121387
• 摩尔折射率: 138.1205 cm^3
• 极化性: 40.551838 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.44
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5