(1s,4s)-4-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}cyclohexan-1-amine

• ChemBase编号: 651557
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1(nccc1)c1ccc(CN(C[C@@H]2CC[C@H](N)CC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cccn1)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C18H26N4/c1-21(13-15-3-7-17(19)8-4-15)14-16-5-9-18(10-6-16)22-12-2-11-20-22/h2,5-6,9-12,15,17H,3-4,7-8,13-14,19H2,1H3/t15-,17+
• InChIKey: ATAKZSJOUFPZLL-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]methyl}cyclohexan-1-amine
• 别名: [(cis-4-aminocyclohexyl)methyl]methyl[4-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8465605
• LogD (pH = 7.4): -2.5066605
• Log P: 2.621144
• 摩尔折射率: 92.0344 cm^3
• 极化性: 36.356895 Å^3
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.49
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 5