3-{5-[(3-hydroxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 407128
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c26-20-6-3-5-17(13-20)15-23-9-4-12-25-19(16-23)14-18(22-25)7-8-21(27)24-10-1-2-11-24/h3,5-6,13-14,26H,1-2,4,7-12,15-16H2
• InChIKey: YEJPLAWIMPVCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-hydroxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(3-hydroxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-{[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.419569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09493588
• LogD (pH = 7.4): 1.3699763
• Log P: 1.5742862
• 摩尔折射率: 117.5129 cm^3
• 极化性: 40.62225 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.98
• LOG S: -2.14
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5