5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 521396
• 分子式: C22H21N7O2
• 平均质量: 415.44784
• 单一同位素质量: 415.17567295
• SMILES: n1(c(c(cn1)C(=O)NCCCOc1cnccc1)C)c1nc(c2cnccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccnc1)NCCCOc1cccnc1
• InChI: InChI=1S/C22H21N7O2/c1-16-19(21(30)25-10-4-12-31-18-6-3-9-24-14-18)15-27-29(16)22-26-11-7-20(28-22)17-5-2-8-23-13-17/h2-3,5-9,11,13-15H,4,10,12H2,1H3,(H,25,30)
• InChIKey: ALDODBNTOIAFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]pyrazole-4-carboxamide
• 别名: 5-methyl-N-[3-(3-pyridinyloxy)propyl]-1-[4-(3-pyridinyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.589914
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2984176
• LogD (pH = 7.4): 1.3887037
• Log P: 1.3899579
• 摩尔折射率: 116.0228 cm^3
• 极化性: 44.512417 Å^3
• 极化表面积: 107.71 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: 1
• Log P: 1.69
• LOG S: -5.16
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 8