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

• ChemBase编号: 460586
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2oc(cc2)CN2CCCC2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C19H27N5O3/c1-2-24-17(20-21-19(24)26)14-7-11-23(12-8-14)18(25)16-6-5-15(27-16)13-22-9-3-4-10-22/h5-6,14H,2-4,7-13H2,1H3,(H,21,26)
• InChIKey: MVKOUNSSJQCVJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.510746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4538269
• LogD (pH = 7.4): 0.29577562
• Log P: 0.9157622
• 摩尔折射率: 101.831 cm^3
• 极化性: 38.28009 Å^3
• 极化表面积: 81.39 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: 0.79
• LOG S: -2.6
• 极化表面积: 87.37 Å^2
• 可自由旋转的化学键: 5