1-methyl-3-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 598046
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H27N3OS/c1-15-6-5-7-17(14-15)26-16-10-12-24(13-11-16)21(25)20-18-8-3-4-9-19(18)23(2)22-20/h5-7,14,16H,3-4,8-13H2,1-2H3
• InChIKey: PZBQFYLFBSIBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-({4-[(3-methylphenyl)thio]piperidin-1-yl}carbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0452585
• LogD (pH = 7.4): 4.0452614
• Log P: 4.0452614
• 摩尔折射率: 120.3944 cm^3
• 极化性: 41.101265 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.53
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3