5-[4-(adamantan-2-yl)piperazin-1-yl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 681808
• 分子式: C29H45N5O
• 平均质量: 479.7005
• 单一同位素质量: 479.36241109
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(C2C3CC4CC2CC(C3)C4)CC1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)C(=O)N1CCCC1
• InChI: InChI=1S/C29H45N5O/c1-2-7-34-26-6-5-24(19-25(26)27(30-34)29(35)33-8-3-4-9-33)31-10-12-32(13-11-31)28-22-15-20-14-21(17-22)18-23(28)16-20/h20-24,28H,2-19H2,1H3
• InChIKey: NKZADYSZAMLUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(adamantan-2-yl)piperazin-1-yl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(adamantan-2-yl)piperazin-1-yl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2-adamantyl)-1-piperazinyl]-1-propyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48798692
• LogD (pH = 7.4): 1.5249418
• Log P: 3.9313745
• 摩尔折射率: 152.6851 cm^3
• 极化性: 54.460976 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.99
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3