5-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 771742
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(nns1)C)C)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1snnc1C)C)C(=O)O)C
• InChI: InChI=1S/C17H25N5O2S/c1-10(2)8-22-14-6-5-12(7-13(14)16(19-22)17(23)24)21(4)9-15-11(3)18-20-25-15/h10,12H,5-9H2,1-4H3,(H,23,24)
• InChIKey: SYBMLSGVNCZWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-isobutyl-5-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0154321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0743769
• LogD (pH = 7.4): -0.005118911
• Log P: 0.072653584
• 摩尔折射率: 109.786 cm^3
• 极化性: 36.796997 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.15
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6