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

• ChemBase编号: 854897
• 分子式: C21H20N6O2S
• 平均质量: 420.4875
• 单一同位素质量: 420.13684491
• SMILES: n1(c(c(cn1)C(=O)NCCc1ncccc1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C21H20N6O2S/c1-29-14-18-16(20(28)23-10-7-15-5-2-3-9-22-15)13-25-27(18)21-24-11-8-17(26-21)19-6-4-12-30-19/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,23,28)
• InChIKey: QPXBZTUIACRCTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0369835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.275945
• LogD (pH = 7.4): 2.3193576
• Log P: 2.3199432
• 摩尔折射率: 114.7367 cm^3
• 极化性: 44.1677 Å^3
• 极化表面积: 94.82 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: 1.6
• LOG S: -5.76
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7