N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 382976
• 分子式: C20H18F2N4O2
• 平均质量: 384.3793264
• 单一同位素质量: 384.13978228
• SMILES: C1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H18F2N4O2/c21-16-5-4-15(11-17(16)22)28-18-14(3-1-8-23-18)12-24-19(27)20(6-7-20)13-26-10-2-9-25-26/h1-5,8-11H,6-7,12-13H2,(H,24,27)
• InChIKey: DFSZDWPHDHOCJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.514654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.054861
• LogD (pH = 7.4): 3.0550566
• Log P: 3.0550594
• 摩尔折射率: 109.1804 cm^3
• 极化性: 37.09717 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.33
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7