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

• ChemBase编号: 575082
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2cc(C(=O)N3CCCC3)ccn2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-25-17(21-22-19(25)27)14-6-11-23(12-7-14)16-13-15(5-8-20-16)18(26)24-9-3-4-10-24/h5,8,13-14H,2-4,6-7,9-12H2,1H3,(H,22,27)
• InChIKey: KXWMPOGVIALQDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4228178
• LogD (pH = 7.4): 1.4778777
• Log P: 1.4789467
• 摩尔折射率: 103.6051 cm^3
• 极化性: 38.271317 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.23
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4