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

• ChemBase编号: 767984
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N(Cc1ccncc1)CC)OC
• InChI: InChI=1S/C25H26N6O3/c1-5-30(16-18-8-11-26-12-9-18)24(32)21-15-28-31(17(21)2)25-27-13-10-22(29-25)20-14-19(33-3)6-7-23(20)34-4/h6-15H,5,16H2,1-4H3
• InChIKey: YHDCMUQVNNTGCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7836256
• LogD (pH = 7.4): 2.8916159
• Log P: 2.8932354
• 摩尔折射率: 129.9464 cm^3
• 极化性: 49.762897 Å^3
• 极化表面积: 95.26 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: 8
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.06
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5