2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 680403
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1c(sc2c1CCCC2)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: c1ncn(n1)CCN1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H24N6S/c1-2-4-15-14(3-1)19-16(23-15)11-21-7-5-20(6-8-21)9-10-22-13-17-12-18-22/h12-13H,1-11H2
• InChIKey: RHDQLTCRJMPPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2214473
• LogD (pH = 7.4): 1.2770525
• Log P: 1.4953923
• 摩尔折射率: 104.3492 cm^3
• 极化性: 35.24523 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.24
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5