N-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)cyclopropanesulfonamide

• ChemBase编号: 383441
• 分子式: C14H23ClN4O2S
• 平均质量: 346.87602
• 单一同位素质量: 346.12302468
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2c(c(n[nH]2)C)Cl)CCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C14H23ClN4O2S/c1-10-14(15)13(18-17-10)9-19-6-2-3-11(8-19)7-16-22(20,21)12-4-5-12/h11-12,16H,2-9H2,1H3,(H,17,18)
• InChIKey: KJESGBVEVPSVJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.23895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2673866
• LogD (pH = 7.4): 0.63114464
• Log P: 0.6714062
• 摩尔折射率: 88.1665 cm^3
• 极化性: 34.665726 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.18
• LOG S: -1.73
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5