1-(4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 706191
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H21N3OS/c1-11(20)16-7-12(10-21-16)8-19(2)9-15-13-5-3-4-6-14(13)17-18-15/h7,10H,3-6,8-9H2,1-2H3,(H,17,18)
• InChIKey: KNILILQHSYBUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.796581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3029377
• LogD (pH = 7.4): 2.703183
• Log P: 2.7116482
• 摩尔折射率: 87.1849 cm^3
• 极化性: 32.660862 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5