4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidine

• ChemBase编号: 795314
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)C(=O)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)15-12-16(21-20-15)14-7-10-24(11-8-14)19(26)18-23-22-17-6-4-3-5-9-25(17)18/h12-14H,3-11H2,1-2H3,(H,20,21)
• InChIKey: GCZHWUJGXLNAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidine
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidine
• 别名: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8241922
• LogD (pH = 7.4): 1.8250445
• Log P: 1.8250554
• 摩尔折射率: 103.2331 cm^3
• 极化性: 37.774994 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3