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

• ChemBase编号: 328506
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c2n(C(Cc3[nH]nc(c3)C)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C17H23N7/c1-12-8-14(21-20-12)9-13(2)23-7-5-19-17(23)16-10-15-11-18-4-3-6-24(15)22-16/h5,7-8,10,13,18H,3-4,6,9,11H2,1-2H3,(H,20,21)
• InChIKey: YOTHJKPRYBAZJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2449362
• LogD (pH = 7.4): -0.6089956
• Log P: 0.8402804
• 摩尔折射率: 115.6176 cm^3
• 极化性: 35.835167 Å^3
• 极化表面积: 76.35 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: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -1.77
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4