N-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 511108
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1ccc(F)cc1)Cc1ccncc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCc1cnn(c1)C)Cc1ccncc1
• InChI: InChI=1S/C20H21FN4O/c1-24-13-18(12-23-24)4-7-20(26)25(15-17-8-10-22-11-9-17)14-16-2-5-19(21)6-3-16/h2-3,5-6,8-13H,4,7,14-15H2,1H3
• InChIKey: BVYFFLIMLJBTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(4-fluorobenzyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3881044
• LogD (pH = 7.4): 2.4961872
• Log P: 2.497808
• 摩尔折射率: 109.7703 cm^3
• 极化性: 37.252453 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7