N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 375434
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H18F2N4O2/c1-11(2)16-9-17(25-24-16)18(26)23-10-12-4-3-7-22-19(12)27-13-5-6-14(20)15(21)8-13/h3-9,11H,10H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: RRNYTUOIZFSWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.747062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5333958
• LogD (pH = 7.4): 3.5316858
• Log P: 3.533589
• 摩尔折射率: 96.8337 cm^3
• 极化性: 35.70624 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6