2-{4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1,3-benzothiazole

• ChemBase编号: 393770
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2c(n(nc2)C)C2CC2)CC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5S/c1-22-18(14-6-7-14)15(12-20-22)13-23-8-10-24(11-9-23)19-21-16-4-2-3-5-17(16)25-19/h2-5,12,14H,6-11,13H2,1H3
• InChIKey: ZXYQEPSPMIINGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-1,3-benzothiazole
• 别名: 2-{4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.803391
• LogD (pH = 7.4): 3.3067305
• Log P: 3.528549
• 摩尔折射率: 112.9398 cm^3
• 极化性: 39.632412 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.8
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4