{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase编号: 717871
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1oc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N5O/c1-21(10-15-12-3-2-4-13(12)19-20-15)9-11-5-6-16(22-11)14-7-8-17-18-14/h5-8H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: UKTSAYAETHGHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-1-[5-(1H-pyrazol-3-yl)-2-furyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.204612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.75416505
• LogD (pH = 7.4): 2.0076523
• Log P: 2.1140583
• 摩尔折射率: 86.0112 cm^3
• 极化性: 33.049152 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.4
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5