5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 363300
• 分子式: C25H34ClN5O
• 平均质量: 456.02336
• 单一同位素质量: 455.24518841
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2cc(ccc2C)Cl)CC1)C(=O)N1CCCCC1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C25H34ClN5O/c1-18-6-7-19(26)16-23(18)30-14-12-29(13-15-30)20-8-9-22-21(17-20)24(27-28(22)2)25(32)31-10-4-3-5-11-31/h6-7,16,20H,3-5,8-15,17H2,1-2H3
• InChIKey: WPGZSDOAEXFTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-1-methyl-3-(1-piperidinylcarbonyl)-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): 2.2367501
• LogD (pH = 7.4): 3.9132347
• Log P: 4.3293967
• 摩尔折射率: 142.9078 cm^3
• 极化性: 49.2274 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -6.49
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3