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

• ChemBase编号: 433825
• 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(Cn2nccc2)cccc1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H23N5/c1-22-12-10-20-19(22)15-23(18-7-8-18)13-16-5-2-3-6-17(16)14-24-11-4-9-21-24/h2-6,9-12,18H,7-8,13-15H2,1H3
• InChIKey: OCEHTEFNQRRKAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0891087
• LogD (pH = 7.4): 2.3064663
• Log P: 2.435386
• 摩尔折射率: 107.119 cm^3
• 极化性: 36.666656 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.28
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7