3-[1-(4-chloro-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 684221
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2c(c[nH]n2)Cl)CCC1)c1ccccc1
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C17H17ClN6O2/c18-13-9-19-20-14(13)16(25)23-8-4-5-11(10-23)15-21-22-17(26)24(15)12-6-2-1-3-7-12/h1-3,6-7,9,11H,4-5,8,10H2,(H,19,20)(H,22,26)
• InChIKey: YQCXWNBNICKVOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.198031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3393757
• LogD (pH = 7.4): 2.3330488
• Log P: 2.339457
• 摩尔折射率: 96.4741 cm^3
• 极化性: 36.074776 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.3
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 3