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

• ChemBase编号: 375184
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n(nc(c1)C)C)CN(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cc(nn1C)C)Cc1ccccn1)CO
• InChI: InChI=1S/C16H24N4O/c1-4-15(12-21)20(10-14-7-5-6-8-17-14)11-16-9-13(2)18-19(16)3/h5-9,15,21H,4,10-12H2,1-3H3
• InChIKey: PVLMCIJQZMMGPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16117717
• LogD (pH = 7.4): 1.1758053
• Log P: 1.2311419
• 摩尔折射率: 95.1417 cm^3
• 极化性: 32.543087 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: 0.24
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7