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

• ChemBase编号: 363839
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C18H27N5O2/c1-4-22-14(3)17(13(2)19-22)12-21-8-5-9-23-16(11-21)10-15(20-23)6-7-18(24)25/h10H,4-9,11-12H2,1-3H3,(H,24,25)
• InChIKey: YIGUSHSBYNVDDW-UHFFFAOYSA-N

名称和登记号

名称

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

• LogD (pH = 7.4): -1.984532
• Log P: -1.738875
• 摩尔折射率: 119.7686 cm^3
• 极化性: 36.63744 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8932126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7341307

Provided by Chembridge

• Log P: 0.56
• LOG S: -4.27
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1