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

• ChemBase编号: 382868
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(cc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN(C1CC1)Cc1nccn1C)n1cccn1
• InChI: InChI=1S/C19H23N5/c1-15-12-18(24-10-3-8-21-24)5-4-16(15)13-23(17-6-7-17)14-19-20-9-11-22(19)2/h3-5,8-12,17H,6-7,13-14H2,1-2H3
• InChIKey: GXBNYCBWSOVMRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4373295
• LogD (pH = 7.4): 2.724328
• Log P: 2.8822925
• 摩尔折射率: 97.0059 cm^3
• 极化性: 37.35919 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.82
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6