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

• ChemBase编号: 789950
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc(n[nH]2)C2CC2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-19(17-11-16(21-22-17)13-8-9-13)25-10-4-5-14(12-25)18-23-24-20(28)26(18)15-6-2-1-3-7-15/h1-3,6-7,11,13-14H,4-5,8-10,12H2,(H,21,22)(H,24,28)
• InChIKey: SEVJAMYKSJRVNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(3-cyclopropyl-1H-pyrazol-5-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: 9.117459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1805418
• LogD (pH = 7.4): 2.1729643
• Log P: 2.1807296
• 摩尔折射率: 103.9095 cm^3
• 极化性: 38.813118 Å^3
• 极化表面积: 93.69 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: -0.32
• LOG S: -3.0
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4