2-(3-methoxyphenyl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 520944
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: C(=O)(Nc1n(ncc1)Cc1sccc1)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C20H22N4O2S/c1-26-16-6-2-5-15(13-16)18-8-3-11-23(18)20(25)22-19-9-10-21-24(19)14-17-7-4-12-27-17/h2,4-7,9-10,12-13,18H,3,8,11,14H2,1H3,(H,22,25)
• InChIKey: OSPJELAWBYQGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.169039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5115755
• LogD (pH = 7.4): 3.5116334
• Log P: 3.5116348
• 摩尔折射率: 117.3373 cm^3
• 极化性: 40.07735 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5