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

• ChemBase编号: 653285
• 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)NCCc1ncccc1C)C)c1nc(c2cnccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccnc1)NCCc1ncccc1C
• InChI: InChI=1S/C22H21N7O/c1-15-5-3-10-24-19(15)7-11-25-21(30)18-14-27-29(16(18)2)22-26-12-8-20(28-22)17-6-4-9-23-13-17/h3-6,8-10,12-14H,7,11H2,1-2H3,(H,25,30)
• InChIKey: DMZYDIIXYYSQNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5857525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0894697
• LogD (pH = 7.4): 2.2400975
• Log P: 2.2423277
• 摩尔折射率: 114.4362 cm^3
• 极化性: 43.755455 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: 1.35
• LOG S: -5.75
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6