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

• ChemBase编号: 606329
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12n(nc(c1)C)CCCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C2
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-13-18-14-22(11-4-12-23(18)21-15)19(24)17-7-5-16(6-8-17)9-10-20(2,3)25/h5-8,13,25H,4,9-12,14H2,1-3H3
• InChIKey: GKJTYMVMEJAKFH-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]diazepine-5-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}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)carbonyl]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): 2.0256257
• LogD (pH = 7.4): 2.0263994
• Log P: 2.0264094
• 摩尔折射率: 111.0401 cm^3
• 极化性: 37.70546 Å^3
• 极化表面积: 58.36 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: 1.18
• LOG S: -2.7
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4