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

• ChemBase编号: 521463
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: c1(c2nn3c(c2)CN(Cc2n(ccn2)CCC)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: CCCn1ccnc1CN1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H27N7/c1-3-10-28-13-9-23-21(28)16-27-11-6-12-29-17(15-27)14-19(25-29)22-24-18-7-4-5-8-20(18)26(22)2/h4-5,7-9,13-14H,3,6,10-12,15-16H2,1-2H3
• InChIKey: MXKLPAHSIARESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{5-[(1-propyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{5-[(1-propylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1,3-benzodiazole
• 别名: 2-(1-methyl-1H-benzimidazol-2-yl)-5-[(1-propyl-1H-imidazol-2-yl)methyl]-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: 0
• LogD (pH = 5.5): 1.6168227
• LogD (pH = 7.4): 2.7745273
• Log P: 2.8536694
• 摩尔折射率: 135.8785 cm^3
• 极化性: 45.29324 Å^3
• 极化表面积: 56.7 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: 0
• Log P: 2.89
• LOG S: -3.5
• 极化表面积: 56.7 Å^2
• 可自由旋转的化学键: 5