N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide

• ChemBase编号: 526233
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: n1(nc(cc1C)C)CCNC(=O)COc1c(cc(c2sccc2)cc1)CN1CCCC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCCC1)c1cccs1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C24H30N4O2S/c1-18-14-19(2)28(26-18)12-9-25-24(29)17-30-22-8-7-20(23-6-5-13-31-23)15-21(22)16-27-10-3-4-11-27/h5-8,13-15H,3-4,9-12,16-17H2,1-2H3,(H,25,29)
• InChIKey: MCYRHNIHRGQZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[2-(1-pyrrolidinylmethyl)-4-(2-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.083457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16763133
• LogD (pH = 7.4): 1.9225612
• Log P: 3.0423713
• 摩尔折射率: 136.1681 cm^3
• 极化性: 49.105656 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.59
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9