N,N-dimethyl-4-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)oxan-4-amine

• ChemBase编号: 680839
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(CC2(N(C)C)CCOCC2)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C1(CCOCC1)Cn1ccnc1c1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H23N5O2/c1-22(2)18(6-11-24-12-7-18)13-23-10-9-19-17(23)16-4-3-15(25-16)14-5-8-20-21-14/h3-5,8-10H,6-7,11-13H2,1-2H3,(H,20,21)
• InChIKey: JLLOJYYSVSJXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)oxan-4-amine
• IUPAC传统名: N,N-dimethyl-4-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}methyl)oxan-4-amine
• 别名: N,N-dimethyl-4-({2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}methyl)tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• Acid pKa: 13.107925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1798818
• LogD (pH = 7.4): -1.0540135
• Log P: 1.3243289
• 摩尔折射率: 106.1153 cm^3
• 极化性: 38.201187 Å^3
• 极化表面积: 72.11 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.31
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5