N-(1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl)methanesulfonamide

• ChemBase编号: 460336
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(NS(=O)(=O)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C19H26N4O3S/c1-13-6-4-5-7-16(13)17-12-20-21-18(17)15-8-10-23(11-9-15)19(24)14(2)22-27(3,25)26/h4-7,12,14-15,22H,8-11H2,1-3H3,(H,20,21)
• InChIKey: PCUODCUNRMTPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl)methanesulfonamide
• IUPAC传统名: N-(1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)methanesulfonamide
• 别名: N-(1-methyl-2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.14704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9535761
• LogD (pH = 7.4): 0.9529619
• Log P: 0.95365095
• 摩尔折射率: 105.7626 cm^3
• 极化性: 42.210697 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 2.11
• LOG S: -3.85
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4