2-[3,5-dimethyl-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 571895
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(c(n(nc1C)CCO)C)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1c(C)nn(c1C)CCO)C
• InChI: InChI=1S/C16H27N5O/c1-5-6-14-9-15(18-17-14)10-20(4)11-16-12(2)19-21(7-8-22)13(16)3/h9,22H,5-8,10-11H2,1-4H3,(H,17,18)
• InChIKey: ANPNLXBONHJCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3,5-dimethyl-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)pyrazol-1-yl]ethanol
• 别名: 2-[3,5-dimethyl-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.363511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20291072
• LogD (pH = 7.4): 1.2065076
• Log P: 1.2601135
• 摩尔折射率: 101.5901 cm^3
• 极化性: 33.77541 Å^3
• 极化表面积: 69.97 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: 2
• Log P: 1.71
• LOG S: -1.88
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 8