2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 532914
• 分子式: C15H22ClN3OS
• 平均质量: 327.87268
• 单一同位素质量: 327.11721102
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c(C)nn(c1Cl)C)Cc1cscc1)CO
• InChI: InChI=1S/C15H22ClN3OS/c1-4-13(9-20)19(7-12-5-6-21-10-12)8-14-11(2)17-18(3)15(14)16/h5-6,10,13,20H,4,7-9H2,1-3H3
• InChIKey: DGQDQQPRVJKVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8748024
• LogD (pH = 7.4): 2.3461576
• Log P: 2.5468385
• 摩尔折射率: 99.855 cm^3
• 极化性: 34.019024 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: 3.15
• LOG S: -3.28
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7