[(5-tert-butyl-1H-pyrazol-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 465115
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1([nH]nc(c1)CN(Cc1ncccc1)CC1OCCC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN(Cc1ccccn1)CC1CCCO1)(C)C
• InChI: InChI=1S/C19H28N4O/c1-19(2,3)18-11-16(21-22-18)13-23(14-17-8-6-10-24-17)12-15-7-4-5-9-20-15/h4-5,7,9,11,17H,6,8,10,12-14H2,1-3H3,(H,21,22)
• InChIKey: JSAZHJKHRCWMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.914902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.423054
• LogD (pH = 7.4): 2.7655091
• Log P: 2.7722175
• 摩尔折射率: 96.4975 cm^3
• 极化性: 37.495758 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -1.49
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7