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

• ChemBase编号: 483091
• 分子式: C29H45N5O2
• 平均质量: 495.6999
• 单一同位素质量: 495.35732571
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C(=O)N1CCOCC1
• InChI: InChI=1S/C29H45N5O2/c1-2-5-34-26-4-3-24(17-25(26)27(30-34)28(35)32-10-12-36-13-11-32)31-6-8-33(9-7-31)29-18-21-14-22(19-29)16-23(15-21)20-29/h21-24H,2-20H2,1H3
• InChIKey: CYBFGSDKNLFFLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22773677
• LogD (pH = 7.4): 0.76375705
• Log P: 3.2226803
• 摩尔折射率: 154.3852 cm^3
• 极化性: 55.154827 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3