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

• ChemBase编号: 330534
• 分子式: C23H24N6O2S
• 平均质量: 448.54066
• 单一同位素质量: 448.16814504
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C23H24N6O2S/c1-4-28(14-17-7-9-24-10-8-17)22(30)18-13-26-29(19(18)15-31-3)23-25-12-16(2)21(27-23)20-6-5-11-32-20/h5-13H,4,14-15H2,1-3H3
• InChIKey: QDSMDEBOHXGIJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9857616
• LogD (pH = 7.4): 3.0937445
• Log P: 3.095364
• 摩尔折射率: 125.246 cm^3
• 极化性: 47.764698 Å^3
• 极化表面积: 86.03 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: 0
• Log P: 2.31
• LOG S: -4.33
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6