1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 855550
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2CCC(c3n4c(nn3)CCCCC4)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)12-16-13-17(22-21-16)20(27)25-10-7-15(8-11-25)19-24-23-18-6-4-3-5-9-26(18)19/h13-15H,3-12H2,1-2H3,(H,21,22)
• InChIKey: ZRVOWESBTTWMSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.753209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8350011
• LogD (pH = 7.4): 1.8337613
• Log P: 1.8356434
• 摩尔折射率: 107.7053 cm^3
• 极化性: 39.607166 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4