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

• ChemBase编号: 695460
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: c1(n(nc(c1)C)C)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cc(nn1C)C)Cc1cscc1)CO
• InChI: InChI=1S/C15H23N3OS/c1-4-14(10-19)18(8-13-5-6-20-11-13)9-15-7-12(2)16-17(15)3/h5-7,11,14,19H,4,8-10H2,1-3H3
• InChIKey: NXGPMBDENGBXFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1118555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.023709157
• LogD (pH = 7.4): 1.7110995
• Log P: 2.1477845
• 摩尔折射率: 94.9266 cm^3
• 极化性: 32.0919 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.27
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7