[(3-tert-butyl-1H-pyrazol-5-yl)methyl][(8-chloroquinolin-2-yl)methyl]methylamine

• ChemBase编号: 661860
• 分子式: C19H23ClN4
• 平均质量: 342.86572
• 单一同位素质量: 342.16112444
• SMILES: n1c(cc([nH]1)CN(Cc1nc2c(Cl)cccc2cc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H23ClN4/c1-19(2,3)17-10-15(22-23-17)12-24(4)11-14-9-8-13-6-5-7-16(20)18(13)21-14/h5-10H,11-12H2,1-4H3,(H,22,23)
• InChIKey: KFIYPIJBBSLKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl][(8-chloroquinolin-2-yl)methyl]methylamine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl][(8-chloroquinolin-2-yl)methyl]methylamine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[(8-chloroquinolin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.423631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.753289
• LogD (pH = 7.4): 4.6023617
• Log P: 4.6373787
• 摩尔折射率: 99.276 cm^3
• 极化性: 39.58471 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5