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

• ChemBase编号: 592457
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCN(CC1)C1CCSCC1)CCCC2
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H30N4OS/c24-19(6-5-18-16-3-1-2-4-17(16)20-21-18)23-11-9-22(10-12-23)15-7-13-25-14-8-15/h15H,1-14H2,(H,20,21)
• InChIKey: WFKJVPUDWAJPMI-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-(thian-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[4-(tetrahydro-2H-thiopyran-4-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5849168
• LogD (pH = 7.4): 1.1661139
• Log P: 1.7901999
• 摩尔折射率: 104.8627 cm^3
• 极化性: 40.05297 Å^3
• 极化表面积: 52.23 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: 2.71
• LOG S: -4.16
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4