[(4-ethyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 508618
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(o1)C)CN(C)C
• InChI: InChI=1S/C18H29N5O/c1-5-23-17(13-21(3)4)19-20-18(23)15-8-10-22(11-9-15)12-16-7-6-14(2)24-16/h6-7,15H,5,8-13H2,1-4H3
• InChIKey: BUEHKFRHNXFRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7375922
• LogD (pH = 7.4): 0.05178851
• Log P: 1.083343
• 摩尔折射率: 99.0642 cm^3
• 极化性: 36.90402 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.15
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6