2-methoxy-4-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}phenol

• ChemBase编号: 681882
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nn2c(c1)CN(C(Cc1cc(c(cc1)O)OC)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(ccc1O)CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H30N4O3/c1-16(12-17-6-7-20(27)21(13-17)29-2)25-10-5-11-26-18(15-25)14-19(23-26)22(28)24-8-3-4-9-24/h6-7,13-14,16,27H,3-5,8-12,15H2,1-2H3
• InChIKey: SZFYILILUKAVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}phenol
• IUPAC传统名: 2-methoxy-4-{2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}phenol
• 别名: 2-methoxy-4-{2-[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propyl}phenol

理论计算性质

JChem

• Acid pKa: 10.222157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.019428223
• LogD (pH = 7.4): 1.7263851
• Log P: 2.2090516
• 摩尔折射率: 124.5493 cm^3
• 极化性: 42.87027 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.19
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5