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

• ChemBase编号: 465316
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(n(nc1)C)C)CN1Cc2n(nc(c2)CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C20H30N6O/c1-16-17(13-21-23(16)2)14-24-8-5-11-26-19(15-24)12-18(22-26)6-7-20(27)25-9-3-4-10-25/h12-13H,3-11,14-15H2,1-2H3
• InChIKey: XTIGAVNMAAVDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(1,5-dimethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4265587
• LogD (pH = 7.4): 0.18477516
• Log P: 0.505273
• 摩尔折射率: 129.5851 cm^3
• 极化性: 40.355114 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.31
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5