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

• ChemBase编号: 512299
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1([nH]nc(c1)C)CN(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1[nH]nc(c1)C)Cc1cccnc1)CO
• InChI: InChI=1S/C15H22N4O/c1-3-15(11-20)19(9-13-5-4-6-16-8-13)10-14-7-12(2)17-18-14/h4-8,15,20H,3,9-11H2,1-2H3,(H,17,18)
• InChIKey: XCJRLHOOZBBSGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.490077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7903939
• LogD (pH = 7.4): 0.76403767
• Log P: 1.025994
• 摩尔折射率: 80.4479 cm^3
• 极化性: 30.781023 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 0.88
• LOG S: 0.35
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7