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

• ChemBase编号: 466295
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H24N6O/c27-20(18-15-6-3-4-7-16(15)21-23-18)25-12-9-14(10-13-25)19-24-22-17-8-2-1-5-11-26(17)19/h3-4,6-7,14H,1-2,5,8-13H2,(H,21,23)
• InChIKey: FJDMRKFGRWYCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1H-indazole
• IUPAC传统名: 3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1H-indazole
• 别名: 3-[1-(1H-indazol-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: 10.198766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7563651
• LogD (pH = 7.4): 1.7561976
• Log P: 1.7568767
• 摩尔折射率: 105.4155 cm^3
• 极化性: 39.81129 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: 0.76
• LOG S: -2.51
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2