{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 430715
• 分子式: C19H19FN4
• 平均质量: 322.3793632
• 单一同位素质量: 322.15937485
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1ccccn1
• InChI: InChI=1S/C19H19FN4/c1-2-11-24(14-18-5-3-4-10-21-18)13-16-12-22-23-19(16)15-6-8-17(20)9-7-15/h2-10,12H,1,11,13-14H2,(H,22,23)
• InChIKey: HSVLVQHYAXFOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-2-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 14.501145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3591657
• LogD (pH = 7.4): 3.6087275
• Log P: 3.7141266
• 摩尔折射率: 94.3649 cm^3
• 极化性: 36.93427 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.11
• LOG S: -1.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7