2-methyl-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)propan-1-ol

• ChemBase编号: 630124
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(nn(c1)CC=C)C)CN(C(CO)(C)C)Cc1ncccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(CO)(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C18H26N4O/c1-5-10-22-12-16(15(2)20-22)11-21(18(3,4)14-23)13-17-8-6-7-9-19-17/h5-9,12,23H,1,10-11,13-14H2,2-4H3
• InChIKey: ZDKHVYACPKKVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)propan-1-ol
• IUPAC传统名: 2-methyl-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)propan-1-ol
• 别名: 2-[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](pyridin-2-ylmethyl)amino]-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.786333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34382215
• LogD (pH = 7.4): 1.6697634
• Log P: 1.8004448
• 摩尔折射率: 104.5411 cm^3
• 极化性: 36.06956 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: 1.49
• LOG S: -0.46
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8