[(4-fluorophenyl)methyl][(3-methyl-1H-pyrazol-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 632126
• 分子式: C18H19FN4
• 平均质量: 310.3686632
• 单一同位素质量: 310.15937485
• SMILES: c1([nH]nc(c1)C)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1[nH]nc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C18H19FN4/c1-14-10-18(22-21-14)13-23(12-16-6-8-20-9-7-16)11-15-2-4-17(19)5-3-15/h2-10H,11-13H2,1H3,(H,21,22)
• InChIKey: LZEUZZKZCKBYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl][(3-methyl-1H-pyrazol-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl][(5-methyl-2H-pyrazol-3-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)[(3-methyl-1H-pyrazol-5-yl)methyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 14.6086445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4340813
• LogD (pH = 7.4): 2.5678809
• Log P: 2.6441736
• 摩尔折射率: 90.0418 cm^3
• 极化性: 33.877323 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -1.23
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6