N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 413108
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(ncc(c1)CN(C1CC1)Cc1n(ccn1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O/c1-22-10-9-20-19(22)14-23(16-7-8-16)12-15-11-21-24(13-15)17-5-3-4-6-18(17)25-2/h3-6,9-11,13,16H,7-8,12,14H2,1-2H3
• InChIKey: PQNRBMUKNUOINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3491693
• LogD (pH = 7.4): 2.1746366
• Log P: 2.2112
• 摩尔折射率: 98.4279 cm^3
• 极化性: 38.100483 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.84
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7