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

• ChemBase编号: 760540
• 分子式: C17H13ClF2N4O2
• 平均质量: 378.7605264
• 单一同位素质量: 378.0695098
• SMILES: c1(n(ncc1Cl)C)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1c(Cl)cnn1C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H13ClF2N4O2/c1-24-15(12(18)9-23-24)16(25)22-8-10-3-2-6-21-17(10)26-11-4-5-13(19)14(20)7-11/h2-7,9H,8H2,1H3,(H,22,25)
• InChIKey: BHQJBVBPPVKHAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.175816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8863504
• LogD (pH = 7.4): 2.8864157
• Log P: 2.8864174
• 摩尔折射率: 103.0616 cm^3
• 极化性: 34.053207 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.47
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5