5-methoxy-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 582019
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(25-12-10-24(2)11-13-25)16-6-8-26(9-7-16)21(27)20-18-14-17(28-3)4-5-19(18)22-23-20/h4-5,14-16H,6-13H2,1-3H3,(H,22,23)
• InChIKey: ARGVFTXOYZAFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 5-methoxy-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indazole
• 别名: 5-methoxy-3-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.4373865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7609413
• LogD (pH = 7.4): -0.3467049
• Log P: 1.349748
• 摩尔折射率: 111.7741 cm^3
• 极化性: 43.69768 Å^3
• 极化表面积: 64.7 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: 1
• Log P: 0.04
• LOG S: -3.35
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4