(1S,2R)-2-{methyl[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amino}cyclohexan-1-ol

• ChemBase编号: 432070
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN([C@H]1[C@@H](O)CCCC1)C
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C18H25N3O/c1-20(16-10-6-7-11-17(16)22)12-15-13-21(2)19-18(15)14-8-4-3-5-9-14/h3-5,8-9,13,16-17,22H,6-7,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: REZXWVPSPAKLHN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-{methyl[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amino}cyclohexan-1-ol
• IUPAC传统名: (1S,2R)-2-{methyl[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino}cyclohexan-1-ol
• 别名: (1S*,2R*)-2-{methyl[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amino}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24580994
• LogD (pH = 7.4): 1.1411315
• Log P: 3.0999453
• 摩尔折射率: 100.644 cm^3
• 极化性: 36.03474 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.41
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4