(1R,2S)-2-(methoxymethyl)-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}cyclopentan-1-amine

• ChemBase编号: 662795
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CN[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NCc1cn(nc1C)CC=C
• InChI: InChI=1S/C15H25N3O/c1-4-8-18-10-14(12(2)17-18)9-16-15-7-5-6-13(15)11-19-3/h4,10,13,15-16H,1,5-9,11H2,2-3H3/t13-,15-/m1/s1
• InChIKey: LXNHMALBBWPQIU-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-(methoxymethyl)-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}cyclopentan-1-amine
• IUPAC传统名: (1R,2S)-2-(methoxymethyl)-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}cyclopentan-1-amine
• 别名: (1R*,2S*)-N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(methoxymethyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3804673
• LogD (pH = 7.4): -0.27054593
• Log P: 1.789754
• 摩尔折射率: 89.4295 cm^3
• 极化性: 30.400341 Å^3
• 极化表面积: 39.08 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.74
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7