N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}cyclopropanamine

• ChemBase编号: 794928
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N5O/c1-20-9-12(8-18-20)10-21(13-2-3-13)11-14-4-5-16(22-14)15-6-7-17-19-15/h4-9,13H,2-3,10-11H2,1H3,(H,17,19)
• InChIKey: JIFBUEMSGXNLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}cyclopropanamine

理论计算性质

JChem

• Acid pKa: 13.207264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23886588
• LogD (pH = 7.4): 1.4363039
• Log P: 1.8500477
• 摩尔折射率: 96.0479 cm^3
• 极化性: 33.125988 Å^3
• 极化表面积: 62.88 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.62
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6