N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine

• ChemBase编号: 554248
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(C1CCOCC1)C
• Canonical SMILES: Cn1nc(c(c1)CN(C1CCOCC1)C)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C23H33N3O/c1-25(22-12-14-27-15-13-22)16-21-17-26(2)24-23(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,17-18,22H,3-7,12-16H2,1-2H3
• InChIKey: DTKINLIRKMPWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.075791
• LogD (pH = 7.4): 2.3878787
• Log P: 4.4517536
• 摩尔折射率: 122.9354 cm^3
• 极化性: 44.51902 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.5
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5