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

• ChemBase编号: 550769
• 分子式: C20H23FN4
• 平均质量: 338.4218232
• 单一同位素质量: 338.19067498
• SMILES: n1(ncc(c1)CN(Cc1ccc(F)cc1)Cc1ccncc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cnn(c1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H23FN4/c1-16(2)25-15-19(11-23-25)14-24(13-18-7-9-22-10-8-18)12-17-3-5-20(21)6-4-17/h3-11,15-16H,12-14H2,1-2H3
• InChIKey: KDZQPHVCUJVELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl][(1-isopropylpyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8729451
• LogD (pH = 7.4): 3.3097901
• Log P: 3.4898612
• 摩尔折射率: 109.9562 cm^3
• 极化性: 37.560036 Å^3
• 极化表面积: 33.95 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: 3.01
• LOG S: -1.93
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7