3-(2-methylphenyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 561621
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(sc(cc1)CN1CC(c2c(C)cccc2)(CC1)O)c1n[nH]cc1
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C19H21N3OS/c1-14-4-2-3-5-16(14)19(23)9-11-22(13-19)12-15-6-7-18(24-15)17-8-10-20-21-17/h2-8,10,23H,9,11-13H2,1H3,(H,20,21)
• InChIKey: RWIQRPKMJGGQOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.601108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2898652
• LogD (pH = 7.4): 1.7757807
• Log P: 3.5812528
• 摩尔折射率: 98.1286 cm^3
• 极化性: 38.743904 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -2.97
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4