N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 696445
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(nn(c1)c1ccccc1)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(C1CC1)Cc1c(C)nn(c1C)C)c1ccccc1
• InChI: InChI=1S/C27H31N5O/c1-19-26(20(2)30(3)28-19)18-31(23-13-14-23)16-22-17-32(24-10-6-5-7-11-24)29-27(22)21-9-8-12-25(15-21)33-4/h5-12,15,17,23H,13-14,16,18H2,1-4H3
• InChIKey: IEVOAUAQAXRHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3951414
• LogD (pH = 7.4): 4.154763
• Log P: 4.8246946
• 摩尔折射率: 144.6582 cm^3
• 极化性: 52.628727 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.43
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7