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

• ChemBase编号: 429057
• 分子式: C24H33N5O2S
• 平均质量: 455.61612
• 单一同位素质量: 455.23549632
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(C(=O)c2sccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C(=O)c1cccs1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H33N5O2S/c1-2-9-29-20-8-7-18(17-19(20)22(25-29)24(31)27-10-3-4-11-27)26-12-14-28(15-13-26)23(30)21-6-5-16-32-21/h5-6,16,18H,2-4,7-15,17H2,1H3
• InChIKey: UGRMMZPUXZIQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-3-(pyrrolidine-1-carbonyl)-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-propyl-3-(pyrrolidine-1-carbonyl)-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole
• 别名: 1-propyl-3-(1-pyrrolidinylcarbonyl)-5-[4-(2-thienylcarbonyl)-1-piperazinyl]-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): 1.9724531
• LogD (pH = 7.4): 2.7230477
• Log P: 2.749522
• 摩尔折射率: 139.0665 cm^3
• 极化性: 47.8318 Å^3
• 极化表面积: 61.68 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: 2.35
• LOG S: -4.8
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3