N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-4-methanesulfonylpiperazine-1-carboxamide

• ChemBase编号: 625609
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C15H25N5O3S/c1-12-11-14(20(17-12)13-5-3-4-6-13)16-15(21)18-7-9-19(10-8-18)24(2,22)23/h11,13H,3-10H2,1-2H3,(H,16,21)
• InChIKey: BSXHPLUSIMJYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-4-methanesulfonylpiperazine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-5-methylpyrazol-3-yl)-4-methanesulfonylpiperazine-1-carboxamide
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-4-(methylsulfonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.196818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.103462756
• LogD (pH = 7.4): -0.102968365
• Log P: -0.10296139
• 摩尔折射率: 102.4748 cm^3
• 极化性: 35.36087 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2