{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 647521
• 分子式: C17H26ClN5O
• 平均质量: 351.87424
• 单一同位素质量: 351.18258816
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)C(c1nccn1C)O)Cl)C
• InChI: InChI=1S/C17H26ClN5O/c1-4-14-13(16(18)22(3)20-14)11-23-8-5-12(6-9-23)15(24)17-19-7-10-21(17)2/h7,10,12,15,24H,4-6,8-9,11H2,1-3H3
• InChIKey: KQRFIYNCBHMYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78968513
• LogD (pH = 7.4): 1.0716738
• Log P: 1.3869262
• 摩尔折射率: 107.6071 cm^3
• 极化性: 36.897987 Å^3
• 极化表面积: 59.11 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: 1.36
• LOG S: -1.92
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5