5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 842873
• 分子式: C15H21N5OS2
• 平均质量: 351.49014
• 单一同位素质量: 351.11875232
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H21N5OS2/c1-9-4-5-12-11(8-9)13(19-18-12)14(21)16-6-3-7-22-15-20-17-10(2)23-15/h9H,3-8H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: QYZHGDQCKNYRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.371958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8533092
• LogD (pH = 7.4): 1.8533707
• Log P: 1.8534172
• 摩尔折射率: 96.2127 cm^3
• 极化性: 35.235977 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6