1-methyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 501328
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(c2sccc2)CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCC1c1cccs1
• InChI: InChI=1S/C16H19N3OS/c1-18-12-6-3-2-5-11(12)15(17-18)16(20)19-9-8-13(19)14-7-4-10-21-14/h4,7,10,13H,2-3,5-6,8-9H2,1H3
• InChIKey: FUYXUCITJDKNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-{[2-(2-thienyl)azetidin-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): 2.8868499
• LogD (pH = 7.4): 2.8868527
• Log P: 2.8868527
• 摩尔折射率: 95.044 cm^3
• 极化性: 31.281593 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2