2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 362341
• 分子式: C19H22N6OS2
• 平均质量: 414.54758
• 单一同位素质量: 414.12965135
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1sc(nn1)N)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C19H22N6OS2/c1-11-5-3-7-15(12(11)2)25-16-8-4-6-14(13(16)9-21-25)22-17(26)10-27-19-24-23-18(20)28-19/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H2,20,23)(H,22,26)
• InChIKey: VXMODGPCRIMVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.458557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0894048
• LogD (pH = 7.4): 3.0894856
• Log P: 3.0894868
• 摩尔折射率: 116.0162 cm^3
• 极化性: 43.11746 Å^3
• 极化表面积: 98.72 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: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -5.88
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5