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

• ChemBase编号: 549673
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c12n(nc(c1)CN(CCC)C)CCCN(C2)CCC(=O)O
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CCC2)CCC(=O)O)C
• InChI: InChI=1S/C15H26N4O2/c1-3-6-17(2)11-13-10-14-12-18(9-5-15(20)21)7-4-8-19(14)16-13/h10H,3-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: KTYGTYGZJXFUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1535437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6865592
• LogD (pH = 7.4): -2.2026465
• Log P: -2.1460688
• 摩尔折射率: 94.3551 cm^3
• 极化性: 31.99045 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.11
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7