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

• ChemBase编号: 454273
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N6O/c26-19(17-14-5-4-6-15(14)20-22-17)24-11-8-13(9-12-24)18-23-21-16-7-2-1-3-10-25(16)18/h13H,1-12H2,(H,20,22)
• InChIKey: TVNHTMHJIYYQET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5092711
• LogD (pH = 7.4): 1.5097716
• Log P: 1.509778
• 摩尔折射率: 102.0005 cm^3
• 极化性: 36.9784 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.11
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2