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

• ChemBase编号: 532048
• 分子式: C17H29N5S
• 平均质量: 335.51066
• 单一同位素质量: 335.21436695
• SMILES: n1n2c(cc1CN1CCN(C3CCSCC3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H29N5S/c1-4-18-13-17-12-15(19-22(17)5-1)14-20-6-8-21(9-7-20)16-2-10-23-11-3-16/h12,16,18H,1-11,13-14H2
• InChIKey: UIAWPWALLCKPGX-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-(thian-4-yl)piperazine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(thian-4-yl)piperazine
• 别名: 2-{[4-(tetrahydro-2H-thiopyran-4-yl)-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): -5.4008594
• LogD (pH = 7.4): -2.0647378
• Log P: 0.4905391
• 摩尔折射率: 109.507 cm^3
• 极化性: 38.288677 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: -0.51
• LOG S: -0.2
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3