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

• ChemBase编号: 696964
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H21N5O2/c1-13(2)24-12-16(10-23-24)18(25)22-9-15-5-4-8-20-19(15)26-17-7-6-14(3)21-11-17/h4-8,10-13H,9H2,1-3H3,(H,22,25)
• InChIKey: HMJWEMLOYMWKFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6270514
• LogD (pH = 7.4): 1.7619976
• Log P: 1.7640483
• 摩尔折射率: 109.5485 cm^3
• 极化性: 37.15985 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.52
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5