1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 373597
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1n2c(cc1CN1CCN(C3Cc4c(CC3)cccc4)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H31N5/c1-2-5-19-14-21(7-6-18(19)4-1)26-12-10-25(11-13-26)17-20-15-22-16-23-8-3-9-27(22)24-20/h1-2,4-5,15,21,23H,3,6-14,16-17H2
• InChIKey: APHNNKXSXXZCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 2-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): -3.6330633
• LogD (pH = 7.4): -0.27464068
• Log P: 2.1952374
• 摩尔折射率: 122.0023 cm^3
• 极化性: 42.843945 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.69
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3