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

• ChemBase编号: 428741
• 分子式: C22H21N7O
• 平均质量: 399.44844
• 单一同位素质量: 399.18075833
• SMILES: n1(c(c(C(=O)NC(Cc2cnccc2)C)cn1)C)c1nc(c2cnccc2)ccn1
• Canonical SMILES: CC(NC(=O)c1cnn(c1C)c1nccc(n1)c1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C22H21N7O/c1-15(11-17-5-3-8-23-12-17)27-21(30)19-14-26-29(16(19)2)22-25-10-7-20(28-22)18-6-4-9-24-13-18/h3-10,12-15H,11H2,1-2H3,(H,27,30)
• InChIKey: WACPCBUOLICJBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.696773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0034275
• LogD (pH = 7.4): 2.1140764
• Log P: 2.1156578
• 摩尔折射率: 114.3916 cm^3
• 极化性: 43.831905 Å^3
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.04
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6