[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 328119
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c(cc1C)C)CCCN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H28N4O/c1-16-13-17(2)23(21-16)11-6-10-22(15-19-8-5-12-24-19)14-18-7-3-4-9-20-18/h3-4,7,9,13,19H,5-6,8,10-12,14-15H2,1-2H3
• InChIKey: QPLOSZBZAXKOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32530555
• LogD (pH = 7.4): 1.3697646
• Log P: 1.8175032
• 摩尔折射率: 107.7753 cm^3
• 极化性: 37.337864 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: 2.34
• LOG S: -1.28
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8