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

• ChemBase编号: 791265
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c2n(c3cc(c4[nH]cnc4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1c1cccc(c1)c1[nH]cnc1
• InChI: InChI=1S/C19H19N7/c1-3-14(18-12-21-13-23-18)9-15(4-1)25-8-6-22-19(25)17-10-16-11-20-5-2-7-26(16)24-17/h1,3-4,6,8-10,12-13,20H,2,5,7,11H2,(H,21,23)
• InChIKey: UIKCLKWPGIEDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-5-yl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[3-(3H-imidazol-4-yl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[3-(1H-imidazol-5-yl)phenyl]-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: 12.285903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1533632
• LogD (pH = 7.4): -0.10368758
• Log P: 1.3904321
• 摩尔折射率: 131.6298 cm^3
• 极化性: 40.3804 Å^3
• 极化表面积: 76.35 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: 2
• Log P: 2.02
• LOG S: -2.44
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3