4-chloro-1-methyl-3-{[4-(thian-4-yl)piperazin-1-yl]methyl}-1H-indazole

• ChemBase编号: 721597
• 分子式: C18H25ClN4S
• 平均质量: 364.9359
• 单一同位素质量: 364.1488455
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCN(CC1)C1CCSCC1)nn2C
• InChI: InChI=1S/C18H25ClN4S/c1-21-17-4-2-3-15(19)18(17)16(20-21)13-22-7-9-23(10-8-22)14-5-11-24-12-6-14/h2-4,14H,5-13H2,1H3
• InChIKey: BOXJYJNBBBPELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[4-(thian-4-yl)piperazin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[4-(thian-4-yl)piperazin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36230782
• LogD (pH = 7.4): 1.3005389
• Log P: 2.746677
• 摩尔折射率: 114.6176 cm^3
• 极化性: 41.35691 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.83
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3