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

• ChemBase编号: 347020
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(OC)cccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H33N5O2/c1-26-20-10-9-18(17-19(20)23(25-26)24(30)29-11-5-6-12-29)27-13-15-28(16-14-27)21-7-3-4-8-22(21)31-2/h3-4,7-8,18H,5-6,9-17H2,1-2H3
• InChIKey: ZWMZIPDGNKGDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2-methoxyphenyl)-1-piperazinyl]-1-methyl-3-(1-pyrrolidinylcarbonyl)-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): 0.64626247
• LogD (pH = 7.4): 2.271631
• Log P: 2.6096904
• 摩尔折射率: 134.924 cm^3
• 极化性: 46.27771 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -4.56
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3