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

• ChemBase编号: 819941
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(n(nc2)C)C2CC2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C18H28N6O/c1-3-24-16(20-21-18(24)25)10-13-6-8-23(9-7-13)12-15-11-19-22(2)17(15)14-4-5-14/h11,13-14H,3-10,12H2,1-2H3,(H,21,25)
• InChIKey: GQHZHABAUQVNJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.523736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5278563
• LogD (pH = 7.4): 0.18760173
• Log P: 1.3468065
• 摩尔折射率: 108.9714 cm^3
• 极化性: 37.020195 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.06
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6