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

• ChemBase编号: 400474
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c12n(nc(c1)C)CCCN(C2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H29N3O/c1-16-13-19-15-22(11-4-12-23(19)21-16)14-18-7-5-17(6-8-18)9-10-20(2,3)24/h5-8,13,24H,4,9-12,14-15H2,1-3H3
• InChIKey: QYZSPJOHBSWLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-{4-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)methyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5389018
• LogD (pH = 7.4): 2.2288053
• Log P: 2.6698136
• 摩尔折射率: 110.711 cm^3
• 极化性: 38.171425 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.6
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5