[(3-cyclopropyl-1H-pyrazol-5-yl)methyl][(4-fluorophenyl)methyl]methylamine

• ChemBase编号: 531965
• 分子式: C15H18FN3
• 平均质量: 259.3219232
• 单一同位素质量: 259.14847581
• SMILES: n1c(cc([nH]1)CN(Cc1ccc(F)cc1)C)C1CC1
• Canonical SMILES: CN(Cc1[nH]nc(c1)C1CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3/c1-19(9-11-2-6-13(16)7-3-11)10-14-8-15(18-17-14)12-4-5-12/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,17,18)
• InChIKey: OMVAFRPZNYLLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1H-pyrazol-5-yl)methyl][(4-fluorophenyl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-2H-pyrazol-3-yl)methyl][(4-fluorophenyl)methyl]methylamine
• 别名: 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-(4-fluorobenzyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.449977
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2038132
• LogD (pH = 7.4): 2.7001739
• Log P: 2.917169
• 摩尔折射率: 74.9853 cm^3
• 极化性: 28.139666 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.25
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5