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

• ChemBase编号: 418590
• 分子式: C22H21N5O2S
• 平均质量: 419.49944
• 单一同位素质量: 419.14159594
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccccc1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H21N5O2S/c1-29-15-19-17(21(28)23-11-9-16-6-3-2-4-7-16)14-25-27(19)22-24-12-10-18(26-22)20-8-5-13-30-20/h2-8,10,12-14H,9,11,15H2,1H3,(H,23,28)
• InChIKey: ZMZFLGGAAJSWMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0377655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5077906
• LogD (pH = 7.4): 3.5077913
• Log P: 3.5077922
• 摩尔折射率: 117.4714 cm^3
• 极化性: 45.058323 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.22
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7