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

• ChemBase编号: 582901
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC(=O)NCc1occc1
• Canonical SMILES: O=C(CN1CCCn2c(C1)cc(n2)CCC(=O)O)NCc1ccco1
• InChI: InChI=1S/C17H22N4O4/c22-16(18-10-15-3-1-8-25-15)12-20-6-2-7-21-14(11-20)9-13(19-21)4-5-17(23)24/h1,3,8-9H,2,4-7,10-12H2,(H,18,22)(H,23,24)
• InChIKey: LBNCSAJMSZLURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(furan-2-ylmethyl)carbamoyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[(furan-2-ylmethyl)carbamoyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{2-[(2-furylmethyl)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: 3.9064503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.300516
• LogD (pH = 7.4): -3.3936098
• Log P: -2.2370536
• 摩尔折射率: 101.5698 cm^3
• 极化性: 34.522465 Å^3
• 极化表面积: 100.6 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: 2
• Log P: -0.09
• LOG S: -2.96
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 7