4-ethyl-3-({1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 608879
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)[C@H]2NC[C@@H](C2)O)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)[C@H]2NC[C@@H](C2)O)nn(c1=O)C
• InChI: InChI=1S/C16H27N5O3/c1-3-21-14(18-19(2)16(21)24)8-11-4-6-20(7-5-11)15(23)13-9-12(22)10-17-13/h11-13,17,22H,3-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: HATSESSWECSRKA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl}methyl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[(1-{[(2S,4R)-4-hydroxypyrrolidin-2-yl]carbonyl}piperidin-4-yl)methyl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9711382
• LogD (pH = 7.4): -2.6096578
• Log P: -0.87507
• 摩尔折射率: 89.0187 cm^3
• 极化性: 34.5051 Å^3
• 极化表面积: 88.48 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: 5
• 质子供体: 2
• Log P: -2.76
• LOG S: -0.61
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 4