5-(methoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 543070
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCCC1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C20H24N6O2S/c1-28-14-17-15(19(27)21-8-11-25-9-2-3-10-25)13-23-26(17)20-22-7-6-16(24-20)18-5-4-12-29-18/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,21,27)
• InChIKey: CZQPCEQRVYLKQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6848356
• LogD (pH = 7.4): 1.0888921
• Log P: 1.9190999
• 摩尔折射率: 113.6639 cm^3
• 极化性: 43.639233 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: 2.07
• LOG S: -4.07
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7