1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 368359
• 分子式: C14H20ClN5O2S
• 平均质量: 357.8589
• 单一同位素质量: 357.10262359
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H20ClN5O2S/c1-10-12(13(15)19(3)17-10)23(21,22)20-7-4-11(5-8-20)14-16-6-9-18(14)2/h6,9,11H,4-5,7-8H2,1-3H3
• InChIKey: GXLCFSOJYSUCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29300952
• LogD (pH = 7.4): 0.37025517
• Log P: 0.40288723
• 摩尔折射率: 100.3985 cm^3
• 极化性: 34.639534 Å^3
• 极化表面积: 73.02 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: 0
• Log P: 1.12
• LOG S: -2.77
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2