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

• ChemBase编号: 583461
• 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(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1[nH]nc(c1)C)Cc1ccccn1)CO
• InChI: InChI=1S/C15H22N4O/c1-3-15(11-20)19(9-13-6-4-5-7-16-13)10-14-8-12(2)17-18-14/h4-8,15,20H,3,9-11H2,1-2H3,(H,17,18)
• InChIKey: RWALCCNZFPGQTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08148408
• LogD (pH = 7.4): 1.0576562
• Log P: 1.1074659
• 摩尔折射率: 79.9257 cm^3
• 极化性: 30.781868 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