[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 522872
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C19H28N4O/c1-3-10-23-16(2)18(12-21-23)14-22(15-19-5-4-11-24-19)13-17-6-8-20-9-7-17/h6-9,12,19H,3-5,10-11,13-15H2,1-2H3
• InChIKey: JWDOAPFLWCGCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-methyl-1-propylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42381725
• LogD (pH = 7.4): 2.0316076
• Log P: 2.346784
• 摩尔折射率: 108.6368 cm^3
• 极化性: 37.4137 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -0.94
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8