4-{1-ethyl-5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 322156
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nn1CC)c1ccncc1)c1oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)c1nc(nn1CC)c1ccncc1
• InChI: InChI=1S/C20H25N5O/c1-3-17-16(14-24-11-5-6-12-24)13-18(26-17)20-22-19(23-25(20)4-2)15-7-9-21-10-8-15/h7-10,13H,3-6,11-12,14H2,1-2H3
• InChIKey: AXFSQAXIEKMWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-ethyl-5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{1-ethyl-5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-1,2,4-triazol-3-yl}pyridine
• 别名: 4-{1-ethyl-5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.052289587
• LogD (pH = 7.4): 1.6091248
• Log P: 3.2082398
• 摩尔折射率: 135.3882 cm^3
• 极化性: 39.99859 Å^3
• 极化表面积: 59.98 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: 3.05
• LOG S: -3.36
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6