N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 613343
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2c(nn(c2)CCC)C)CCC1)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC1CCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H26N4O3S/c1-4-7-18-11-14(12(2)17-18)15(20)16-9-13-6-5-8-19(10-13)23(3,21)22/h11,13H,4-10H2,1-3H3,(H,16,20)
• InChIKey: KOLLQRUVBKCILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.493281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26311624
• LogD (pH = 7.4): -0.26298252
• Log P: -0.2629805
• 摩尔折射率: 100.8431 cm^3
• 极化性: 34.724846 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5