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

• ChemBase编号: 628809
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCN(c3ncccn3)CC1)CCCC2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H24N6O/c25-17(7-6-16-14-4-1-2-5-15(14)21-22-16)23-10-12-24(13-11-23)18-19-8-3-9-20-18/h3,8-9H,1-2,4-7,10-13H2,(H,21,22)
• InChIKey: QFTCJFICHIGLIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5816218
• LogD (pH = 7.4): 1.5839064
• Log P: 1.5839356
• 摩尔折射率: 97.5184 cm^3
• 极化性: 35.947918 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.71
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4