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

• ChemBase编号: 705336
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1OC)Cc1ccncc1
• InChI: InChI=1S/C24H24N6O2/c1-4-29(16-18-9-12-25-13-10-18)23(31)20-15-27-30(17(20)2)24-26-14-11-21(28-24)19-7-5-6-8-22(19)32-3/h5-15H,4,16H2,1-3H3
• InChIKey: URRPBPJIIBMMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: N-ethyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-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): 2.941297
• LogD (pH = 7.4): 3.049287
• Log P: 3.050907
• 摩尔折射率: 123.4832 cm^3
• 极化性: 47.24582 Å^3
• 极化表面积: 86.03 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: 7
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.28
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5