N-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 742796
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: COc1ccc(c(c1)CN(C1CC1)Cc1cnn(c1)C)n1cccn1
• InChI: InChI=1S/C19H23N5O/c1-22-12-15(11-21-22)13-23(17-4-5-17)14-16-10-18(25-2)6-7-19(16)24-9-3-8-20-24/h3,6-12,17H,4-5,13-14H2,1-2H3
• InChIKey: PCZJNJPJHDISHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-[(1-methyl-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): 0.17188275
• LogD (pH = 7.4): 1.9054589
• Log P: 2.4606876
• 摩尔折射率: 110.1528 cm^3
• 极化性: 38.08618 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: 1.98
• LOG S: -2.34
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7