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

• ChemBase编号: 519046
• 分子式: C13H18N6OS2
• 平均质量: 338.45162
• 单一同位素质量: 338.09835123
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CSc1sc(nn1)N)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H18N6OS2/c1-19(11(20)7-21-13-18-17-12(14)22-13)6-10-8-4-2-3-5-9(8)15-16-10/h2-7H2,1H3,(H2,14,17)(H,15,16)
• InChIKey: UBZYEGDAVXSRFT-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-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.406279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0495052
• LogD (pH = 7.4): 1.0496174
• Log P: 1.0496188
• 摩尔折射率: 90.9344 cm^3
• 极化性: 33.00785 Å^3
• 极化表面积: 100.79 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.12
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 5