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

• ChemBase编号: 527384
• 分子式: C23H24N6OS
• 平均质量: 432.54126
• 单一同位素质量: 432.17323042
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C23H24N6OS/c1-4-28(15-17-7-10-24-11-8-17)22(30)18-14-26-29(21(18)16(2)3)23-25-12-9-19(27-23)20-6-5-13-31-20/h5-14,16H,4,15H2,1-3H3
• InChIKey: VKMAIZWGIUVZMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7636132
• LogD (pH = 7.4): 3.8716016
• Log P: 3.8732214
• 摩尔折射率: 122.9055 cm^3
• 极化性: 47.071754 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.21
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5