3-[5-(6-methylpyridazin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 530952
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(c1nnc(cc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1ccc(nn1)C
• InChI: InChI=1S/C15H19N5O2/c1-11-3-5-14(17-16-11)19-7-2-8-20-13(10-19)9-12(18-20)4-6-15(21)22/h3,5,9H,2,4,6-8,10H2,1H3,(H,21,22)
• InChIKey: NIOPFPJGJRMKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(6-methylpyridazin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(6-methylpyridazin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(6-methyl-3-pyridazinyl)-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: 3.7123592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1799374
• LogD (pH = 7.4): -2.723736
• Log P: -0.3823463
• 摩尔折射率: 94.8727 cm^3
• 极化性: 30.48772 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.11
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4