N-(1-benzylpyrrolidin-3-yl)-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 656818
• 分子式: C26H28N6O2S
• 平均质量: 488.60452
• 单一同位素质量: 488.19944517
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O2S/c1-18-13-27-26(30-24(18)23-9-6-12-35-23)32-22(17-34-2)21(14-28-32)25(33)29-20-10-11-31(16-20)15-19-7-4-3-5-8-19/h3-9,12-14,20H,10-11,15-17H2,1-2H3,(H,29,33)
• InChIKey: HIYFSVWDAGTTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-5-(methoxymethyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.132403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3046486
• LogD (pH = 7.4): 3.0588062
• Log P: 3.6993988
• 摩尔折射率: 138.3433 cm^3
• 极化性: 53.141327 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7