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

• ChemBase编号: 572135
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nc(nn1CCO)C1CCCC1)c1oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: OCCn1nc(nc1c1oc(c(c1)CN1CCCC1)CC)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-2-17-16(14-23-9-5-6-10-23)13-18(26-17)20-21-19(15-7-3-4-8-15)22-24(20)11-12-25/h13,15,25H,2-12,14H2,1H3
• InChIKey: VOELRVQCAXTMNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14721404
• LogD (pH = 7.4): 1.5128726
• Log P: 3.112614
• 摩尔折射率: 124.9033 cm^3
• 极化性: 39.63045 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.91
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7