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

• ChemBase编号: 740277
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Cn2c(cc(n2)C)N)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C19H23N7O2/c1-13-10-16(20)25(23-13)12-17(27)24-9-5-6-14(11-24)18-21-22-19(28)26(18)15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-12,20H2,1H3,(H,22,28)
• InChIKey: ZKQXVJOANOUGKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.253896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6624901
• LogD (pH = 7.4): 0.6794984
• Log P: 0.68537384
• 摩尔折射率: 114.6309 cm^3
• 极化性: 39.050323 Å^3
• 极化表面积: 108.85 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.26
• 极化表面积: 114.83 Å^2
• 可自由旋转的化学键: 4