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

• ChemBase编号: 665475
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H21N5/c1-21-11-16(10-20-21)13-23(18-6-7-18)12-15-2-4-17(5-3-15)22-9-8-19-14-22/h2-5,8-11,14,18H,6-7,12-13H2,1H3
• InChIKey: ORQCXQDQLHTRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67347723
• LogD (pH = 7.4): 1.5111666
• Log P: 2.2957048
• 摩尔折射率: 113.2763 cm^3
• 极化性: 35.594166 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: 1.92
• LOG S: -2.07
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6