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

• ChemBase编号: 561188
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1n2c(cc1CN1CCN(C(=O)c3ccc(cc3)OC)CC1)CNCCC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C20H27N5O2/c1-27-19-5-3-16(4-6-19)20(26)24-11-9-23(10-12-24)15-17-13-18-14-21-7-2-8-25(18)22-17/h3-6,13,21H,2,7-12,14-15H2,1H3
• InChIKey: WDGUJHSOXBTASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxybenzoyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• IUPAC传统名: 1-(4-methoxybenzoyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• 别名: 2-{[4-(4-methoxybenzoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4979537
• LogD (pH = 7.4): -0.69874436
• Log P: 0.5612764
• 摩尔折射率: 116.4588 cm^3
• 极化性: 40.165043 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.11
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4