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

• ChemBase编号: 790324
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1oc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C18H25N3O2/c1-21(12-16-14-5-4-6-15(14)19-20-16)11-13-8-9-18(23-13)17-7-2-3-10-22-17/h8-9,17H,2-7,10-12H2,1H3,(H,19,20)
• InChIKey: QTZFNZPDPAYZRU-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-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 15.417597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5258361
• LogD (pH = 7.4): 2.5116167
• Log P: 2.5627084
• 摩尔折射率: 90.9389 cm^3
• 极化性: 34.44639 Å^3
• 极化表面积: 54.29 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: 1
• Log P: 2.75
• LOG S: -2.84
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5