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

• ChemBase编号: 537009
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC(N1CCOCC1)(C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-18(2,21-8-10-25-11-9-21)14-20-6-3-7-22-16(13-20)12-15(19-22)4-5-17(23)24/h12H,3-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: WRWPSHYMADMNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-methyl-2-(morpholin-4-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-methyl-2-(morpholin-4-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[2-methyl-2-(4-morpholinyl)propyl]-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: 3.763984
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3125188
• LogD (pH = 7.4): -2.202681
• Log P: -2.1568105
• 摩尔折射率: 107.9134 cm^3
• 极化性: 37.49233 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -4.05
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6