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

• ChemBase编号: 695521
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccc(s1)c1ccn[nH]1)Cc1cccnc1)CO
• InChI: InChI=1S/C18H22N4OS/c1-2-15(13-23)22(11-14-4-3-8-19-10-14)12-16-5-6-18(24-16)17-7-9-20-21-17/h3-10,15,23H,2,11-13H2,1H3,(H,20,21)
• InChIKey: POSHBYJHIAQKNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.107433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45371437
• LogD (pH = 7.4): 1.2907321
• Log P: 2.2920032
• 摩尔折射率: 97.6666 cm^3
• 极化性: 38.6312 Å^3
• 极化表面积: 65.04 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: 2.63
• LOG S: -1.63
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8