3-{5-[(2-methylphenyl)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: 394776
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1C
• InChI: InChI=1S/C22H30N4O/c1-18-7-2-3-8-19(18)16-24-11-6-14-26-21(17-24)15-20(23-26)9-10-22(27)25-12-4-5-13-25/h2-3,7-8,15H,4-6,9-14,16-17H2,1H3
• InChIKey: HMJNLMRWFSYKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(2-methylbenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30344838
• LogD (pH = 7.4): 1.97824
• Log P: 2.391273
• 摩尔折射率: 120.5732 cm^3
• 极化性: 41.787193 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5