{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

• ChemBase编号: 449796
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(n[nH]c1)c1ccc(cc1)Cl)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)Cl)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H20ClN5O/c1-24(11-16-21-18(25-23-16)13-3-2-4-13)10-14-9-20-22-17(14)12-5-7-15(19)8-6-12/h5-9,13H,2-4,10-11H2,1H3,(H,20,22)
• InChIKey: BJYMOKFITVGQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• IUPAC传统名: {[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• 别名: 1-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.473383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7572112
• LogD (pH = 7.4): 4.171737
• Log P: 4.180676
• 摩尔折射率: 99.0374 cm^3
• 极化性: 38.253872 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.66
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6