N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 793955
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)c1n[nH]c2c1CCCC2)Cc1nccs1
• InChI: InChI=1S/C15H20N4O2S/c1-21-8-7-19(10-13-16-6-9-22-13)15(20)14-11-4-2-3-5-12(11)17-18-14/h6,9H,2-5,7-8,10H2,1H3,(H,17,18)
• InChIKey: AVHLDNVQMOIQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.58688
• LogD (pH = 7.4): 1.5870746
• Log P: 1.5870773
• 摩尔折射率: 85.9504 cm^3
• 极化性: 31.9588 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6