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

• ChemBase编号: 636297
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H30N4O3/c27-22(28)6-5-20-14-21-17-25(7-2-8-26(21)23-20)16-19-4-1-3-18(13-19)15-24-9-11-29-12-10-24/h1,3-4,13-14H,2,5-12,15-17H2,(H,27,28)
• InChIKey: ZMFZGZNQIONLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[3-(4-morpholinylmethyl)benzyl]-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: 3.8004541
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4582088
• LogD (pH = 7.4): -1.3746363
• Log P: -1.3967335
• 摩尔折射率: 123.9926 cm^3
• 极化性: 43.380215 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -4.28
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7