1-[(4-tert-butylphenyl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine

• ChemBase编号: 631020
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: n1n2c(cc1CN1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)CNCCC2
• Canonical SMILES: CC(c1ccc(cc1)CN1CCN(CC1)Cc1cc2n(n1)CCCNC2)(C)C
• InChI: InChI=1S/C23H35N5/c1-23(2,3)20-7-5-19(6-8-20)17-26-11-13-27(14-12-26)18-21-15-22-16-24-9-4-10-28(22)25-21/h5-8,15,24H,4,9-14,16-18H2,1-3H3
• InChIKey: GXKQKAKCDZZVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-tert-butylphenyl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• IUPAC传统名: 1-[(4-tert-butylphenyl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• 别名: 2-{[4-(4-tert-butylbenzyl)-1-piperazinyl]methyl}-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: 1
• LogD (pH = 5.5): -2.2812593
• LogD (pH = 7.4): 1.0837234
• Log P: 2.9074082
• 摩尔折射率: 128.3324 cm^3
• 极化性: 45.501022 Å^3
• 极化表面积: 36.33 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: 1
• Log P: 1.62
• LOG S: -2.36
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 5