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

• ChemBase编号: 594267
• 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(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccc(s1)c1ccn[nH]1)Cc1ccccn1)CO
• InChI: InChI=1S/C18H22N4OS/c1-2-15(13-23)22(11-14-5-3-4-9-19-14)12-16-6-7-18(24-16)17-8-10-20-21-17/h3-10,15,23H,2,11-13H2,1H3,(H,20,21)
• InChIKey: IKPLIUNWPGWJRV-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-2-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• 别名: 2-[{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}(pyridin-2-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 10.097494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35521734
• LogD (pH = 7.4): 2.0582967
• Log P: 2.5329084
• 摩尔折射率: 97.1444 cm^3
• 极化性: 38.632053 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