3-[5-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 600196
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H26N4O4/c1-28-18-6-3-2-5-15(18)12-21-19(25)14-23-9-4-10-24-17(13-23)11-16(22-24)7-8-20(26)27/h2-3,5-6,11H,4,7-10,12-14H2,1H3,(H,21,25)(H,26,27)
• InChIKey: GNUKSESBLSDDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-(5-{2-[(2-methoxybenzyl)amino]-2-oxoethyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9081814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.660375
• LogD (pH = 7.4): -2.5925734
• Log P: -1.6300898
• 摩尔折射率: 115.6421 cm^3
• 极化性: 40.127632 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.59
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8