3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine

• ChemBase编号: 499708
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(N2CC(c3cc(Cl)ccc3)CC2)nc(c2oc(cc2)C)cnn1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)c1nncc(n1)c1ccc(o1)C
• InChI: InChI=1S/C18H17ClN4O/c1-12-5-6-17(24-12)16-10-20-22-18(21-16)23-8-7-14(11-23)13-3-2-4-15(19)9-13/h2-6,9-10,14H,7-8,11H2,1H3
• InChIKey: CFJNWSWIMPJVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine
• IUPAC传统名: 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine
• 别名: 3-[3-(3-chlorophenyl)-1-pyrrolidinyl]-5-(5-methyl-2-furyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6582923
• LogD (pH = 7.4): 3.658298
• Log P: 3.658298
• 摩尔折射率: 96.1774 cm^3
• 极化性: 36.40501 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.83
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3