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

• ChemBase编号: 783331
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H27N5O2/c1-18(2,3)16-10-14(19-20-16)11-22-7-4-8-23-15(12-22)9-13(21-23)5-6-17(24)25/h9-10H,4-8,11-12H2,1-3H3,(H,19,20)(H,24,25)
• InChIKey: UUWKVCHFAKRGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-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: 3.7920065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90917975
• LogD (pH = 7.4): -1.3963826
• Log P: -0.91355574
• 摩尔折射率: 108.084 cm^3
• 极化性: 36.794323 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -4.6
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6