4-ethyl-3-{1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 864894
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(=O)n(nc1C1CCN(c2nc(N3CC(CC3)O)ccn2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)c1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C18H27N7O2/c1-3-25-16(21-22(2)18(25)27)13-5-9-23(10-6-13)17-19-8-4-15(20-17)24-11-7-14(26)12-24/h4,8,13-14,26H,3,5-7,9-12H2,1-2H3
• InChIKey: BIDIGFZAOATODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.48
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.18630125
• LogD (pH = 7.4): 1.2228864
• Log P: 1.3379246
• 摩尔折射率: 104.1437 cm^3
• 极化性: 38.162525 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.829905
• 质子受体: 7