1-{[5-(3-phenylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 336981
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12n(nc(c1)CN1CCC(=O)NCC1)CCCN(C2)CCCc1ccccc1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cc2n(n1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c28-22-9-14-26(15-10-23-22)17-20-16-21-18-25(12-5-13-27(21)24-20)11-4-8-19-6-2-1-3-7-19/h1-3,6-7,16H,4-5,8-15,17-18H2,(H,23,28)
• InChIKey: SPDCAYZYOODSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-phenylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[5-(3-phenylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[5-(3-phenylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.140079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2018049
• LogD (pH = 7.4): 0.64211744
• Log P: 1.5917147
• 摩尔折射率: 123.801 cm^3
• 极化性: 43.315075 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.43
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6