[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 467265
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]nc(c1)CN(Cc1oc(cc1)C1OCCCC1)C)C1CC1
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H25N3O2/c1-21(11-14-10-16(20-19-14)13-5-6-13)12-15-7-8-18(23-15)17-4-2-3-9-22-17/h7-8,10,13,17H,2-6,9,11-12H2,1H3,(H,19,20)
• InChIKey: KRQHESNTNUULSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.073347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4680849
• LogD (pH = 7.4): 2.3733137
• Log P: 2.41426
• 摩尔折射率: 90.3693 cm^3
• 极化性: 34.5235 Å^3
• 极化表面积: 54.29 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: 2.68
• LOG S: -2.78
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 6