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

• ChemBase编号: 818350
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCN(CC1)c1cnccc1)CCCC2
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H25N5O/c25-19(8-7-18-16-5-1-2-6-17(16)21-22-18)24-12-10-23(11-13-24)15-4-3-9-20-14-15/h3-4,9,14H,1-2,5-8,10-13H2,(H,21,22)
• InChIKey: SSRMGUGKVDZRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-yl)piperazin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(pyridin-3-yl)piperazin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-oxo-3-[4-(3-pyridinyl)-1-piperazinyl]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): 1.3230175
• LogD (pH = 7.4): 1.6052679
• Log P: 1.6109874
• 摩尔折射率: 98.7512 cm^3
• 极化性: 36.82415 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: 1.87
• LOG S: -3.27
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4