4-chloro-1,3-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 695078
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C18H18ClN5O2/c1-11-6-7-14(10-21-11)26-18-13(5-4-8-20-18)9-22-17(25)16-15(19)12(2)23-24(16)3/h4-8,10H,9H2,1-3H3,(H,22,25)
• InChIKey: MCUNLFVIMWJRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,3-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2,5-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1,3-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.205787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5090728
• LogD (pH = 7.4): 1.6440305
• Log P: 1.6460813
• 摩尔折射率: 109.6549 cm^3
• 极化性: 37.19641 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5