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

• ChemBase编号: 357415
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2CN(c3ccccc3)CC2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H26N6/c1-2-5-18(6-3-1)25-11-7-17(15-25)16-26-12-9-23-21(26)20-13-19-14-22-8-4-10-27(19)24-20/h1-3,5-6,9,12-13,17,22H,4,7-8,10-11,14-16H2
• InChIKey: YKPBHFMYRIHQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-phenylpyrrolidin-3-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(1-phenylpyrrolidin-3-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[(1-phenyl-3-pyrrolidinyl)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): -0.9434693
• LogD (pH = 7.4): 0.80820733
• Log P: 2.2592323
• 摩尔折射率: 129.6322 cm^3
• 极化性: 41.452225 Å^3
• 极化表面积: 50.91 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: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.43
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4