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

• ChemBase编号: 368916
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2cc(n[nH]2)C2CC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2[nH]nc(c2)C2CC2)nn(c1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-3-24-16(21-22(2)18(24)26)10-12-6-8-23(9-7-12)17(25)15-11-14(19-20-15)13-4-5-13/h11-13H,3-10H2,1-2H3,(H,19,20)
• InChIKey: HSRVXCFNCACCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-({1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]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: 9.687547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1358321
• LogD (pH = 7.4): 1.1337687
• Log P: 1.1359493
• 摩尔折射率: 98.5063 cm^3
• 极化性: 36.62344 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.8
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5