1-[cyclohexyl(methyl)amino]-3-[3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 660543
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: c1(c(n(nc1C)CC)C)CNCc1cc(OCC(CN(C2CCCCC2)C)O)ccc1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1cccc(c1)OCC(CN(C1CCCCC1)C)O)C
• InChI: InChI=1S/C25H40N4O2/c1-5-29-20(3)25(19(2)27-29)16-26-15-21-10-9-13-24(14-21)31-18-23(30)17-28(4)22-11-7-6-8-12-22/h9-10,13-14,22-23,26,30H,5-8,11-12,15-18H2,1-4H3
• InChIKey: SGZRVCUCPYYSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[3-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8305244
• LogD (pH = 7.4): -0.056976978
• Log P: 3.401576
• 摩尔折射率: 138.7708 cm^3
• 极化性: 49.575966 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.45
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 10