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

• ChemBase编号: 695773
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCc2n[nH]c(c2C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCc2n[nH]c(c2C)C)nn(c1=O)C
• InChI: InChI=1S/C19H30N6O2/c1-5-25-17(22-23(4)19(25)27)12-15-8-10-24(11-9-15)18(26)7-6-16-13(2)14(3)20-21-16/h15H,5-12H2,1-4H3,(H,20,21)
• InChIKey: KZUIEKQDNDBXGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3161755
• LogD (pH = 7.4): 1.3164115
• Log P: 1.3164145
• 摩尔折射率: 105.0576 cm^3
• 极化性: 39.30242 Å^3
• 极化表面积: 84.9 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: -0.08
• LOG S: -3.17
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6