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

• ChemBase编号: 386542
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H23N5/c1-22-12-18(11-21-22)14-23(19-7-8-19)13-16-3-5-17(6-4-16)15-24-10-2-9-20-24/h2-6,9-12,19H,7-8,13-15H2,1H3
• InChIKey: MSPCMEXPVNILFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(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): 0.23603623
• LogD (pH = 7.4): 1.9980841
• Log P: 2.6848736
• 摩尔折射率: 118.8439 cm^3
• 极化性: 36.65869 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: 1.72
• LOG S: -2.0
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7