2-fluoro-N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 403019
• 分子式: C23H24FN5O3
• 平均质量: 437.4667632
• 单一同位素质量: 437.18631787
• SMILES: n1(ncc(c1)NC(=O)c1c(F)cccc1)CC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C23H24FN5O3/c24-21-9-2-1-8-20(21)23(31)27-18-12-26-29(14-18)16-22(30)28(15-19-7-5-11-32-19)13-17-6-3-4-10-25-17/h1-4,6,8-10,12,14,19H,5,7,11,13,15-16H2,(H,27,31)
• InChIKey: VPOOHZPCKMMSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 2-fluoro-N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)benzamide
• 别名: 2-fluoro-N-(1-{2-oxo-2-[(2-pyridinylmethyl)(tetrahydro-2-furanylmethyl)amino]ethyl}-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.05179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7432464
• LogD (pH = 7.4): 1.7607185
• Log P: 1.7609471
• 摩尔折射率: 128.5997 cm^3
• 极化性: 44.05867 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.88
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8