[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 816430
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: n1[nH]c(c(c1C)CCCN(CC1COCC1)C)C
• Canonical SMILES: CN(CC1CCOC1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H25N3O/c1-11-14(12(2)16-15-11)5-4-7-17(3)9-13-6-8-18-10-13/h13H,4-10H2,1-3H3,(H,15,16)
• InChIKey: RSVACLBWTVYYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)(oxolan-3-ylmethyl)amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)(oxolan-3-ylmethyl)amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 16.41048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1618917
• LogD (pH = 7.4): -1.2572697
• Log P: 1.3017628
• 摩尔折射率: 75.979 cm^3
• 极化性: 28.64443 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.52
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6