N'1-[(4-fluorophenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 767028
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: C1(C(=O)NC(c2ccc(cc2)F)c2ccncc2)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H16FN3O2/c18-13-3-1-11(2-4-13)14(12-5-9-20-10-6-12)21-16(23)17(7-8-17)15(19)22/h1-6,9-10,14H,7-8H2,(H2,19,22)(H,21,23)
• InChIKey: MNWOEISCYPYEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(4-fluorophenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(4-fluorophenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(4-fluorophenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.937541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2414064
• LogD (pH = 7.4): 1.3461173
• Log P: 1.347691
• 摩尔折射率: 81.7571 cm^3
• 极化性: 31.446096 Å^3
• 极化表面积: 85.08 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: 3
• 质子供体: 2
• Log P: -0.31
• LOG S: -1.23
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 5