2-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 530256
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c(CC)nn(c1Cl)C)Cc1cccnc1)CO
• InChI: InChI=1S/C17H25ClN4O/c1-4-14(12-23)22(10-13-7-6-8-19-9-13)11-15-16(5-2)20-21(3)17(15)18/h6-9,14,23H,4-5,10-12H2,1-3H3
• InChIKey: DXPWWTWGNJMJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90140104
• LogD (pH = 7.4): 2.1457062
• Log P: 2.2492602
• 摩尔折射率: 105.2192 cm^3
• 极化性: 36.291183 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -1.32
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8