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

• ChemBase编号: 496037
• 分子式: C22H21N7O
• 平均质量: 399.44844
• 单一同位素质量: 399.18075833
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)C)c1nc(c2cnccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccnc1)NCCCc1ccncc1
• InChI: InChI=1S/C22H21N7O/c1-16-19(21(30)25-10-2-4-17-6-11-23-12-7-17)15-27-29(16)22-26-13-8-20(28-22)18-5-3-9-24-14-18/h3,5-9,11-15H,2,4,10H2,1H3,(H,25,30)
• InChIKey: NTROGUNHWOINFY-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-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-[3-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-methyl-N-[3-(4-pyridinyl)propyl]-1-[4-(3-pyridinyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0052688
• LogD (pH = 7.4): 2.1416264
• Log P: 2.1436515
• 摩尔折射率: 114.5738 cm^3
• 极化性: 43.83197 Å^3
• 极化表面积: 98.48 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: 1
• Log P: 1.28
• LOG S: -5.58
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 7