3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 429107
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(N2CCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2)nccs1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H23N5OS/c23-16(6-5-15-13-3-1-2-4-14(13)19-20-15)21-8-10-22(11-9-21)17-18-7-12-24-17/h7,12H,1-6,8-11H2,(H,19,20)
• InChIKey: DKQMQGKXBZYJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1697667
• LogD (pH = 7.4): 2.1716783
• Log P: 2.1717026
• 摩尔折射率: 95.5898 cm^3
• 极化性: 35.52598 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.61
• LOG S: -3.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4