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

• ChemBase编号: 692275
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2nc(N3CC(CC3)O)ccn2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)c1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C18H27N7O2/c1-2-25-16(21-22-18(25)27)11-13-4-8-23(9-5-13)17-19-7-3-15(20-17)24-10-6-14(26)12-24/h3,7,13-14,26H,2,4-6,8-12H2,1H3,(H,22,27)
• InChIKey: ZONMPPXWQVKTCS-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}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}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.51779
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.15109374
• LogD (pH = 7.4): 1.1874466
• Log P: 1.30285
• 摩尔折射率: 103.8221 cm^3
• 极化性: 38.162525 Å^3
• 极化表面积: 97.19 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: 2
• Log P: -0.37
• LOG S: -2.92
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 5