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

• ChemBase编号: 793532
• 分子式: C13H16ClN3O
• 平均质量: 265.73864
• 单一同位素质量: 265.09818983
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1oc(cc1)Cl)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccc(o1)Cl
• InChI: InChI=1S/C13H16ClN3O/c1-17(7-9-5-6-13(14)18-9)8-12-10-3-2-4-11(10)15-16-12/h5-6H,2-4,7-8H2,1H3,(H,15,16)
• InChIKey: FNAIHVLCIFZLDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2218431
• LogD (pH = 7.4): 2.1341033
• Log P: 2.1758528
• 摩尔折射率: 72.488 cm^3
• 极化性: 27.250654 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.67
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4