1-phenyl-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethan-1-ol

• ChemBase编号: 677651
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(c2ccccc2)O)ccn1
• Canonical SMILES: OC(c1ccccc1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H21N5O/c24-17(14-5-2-1-3-6-14)13-22-10-8-20-18(22)16-11-15-12-19-7-4-9-23(15)21-16/h1-3,5-6,8,10-11,17,19,24H,4,7,9,12-13H2
• InChIKey: BJJYWFZCXJPOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethan-1-ol
• IUPAC传统名: 1-phenyl-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethanol
• 别名: 1-phenyl-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]ethanol

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.7054237
• LogD (pH = 7.4): -0.07142215
• Log P: 1.3778554
• 摩尔折射率: 114.1395 cm^3
• 极化性: 36.120316 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.016317
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 0.12
• LOG S: -1.96
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4