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

• ChemBase编号: 429150
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(nns1)C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1snnc1C)C)C(=O)O
• InChI: InChI=1S/C16H21N5O2S/c1-4-7-21-13-6-5-11(8-12(13)15(18-21)16(22)23)20(3)9-14-10(2)17-19-24-14/h4,11H,1,5-9H2,2-3H3,(H,22,23)
• InChIKey: DGDCJRKARJBRJT-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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-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: 3.0148973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43866503
• LogD (pH = 7.4): -0.5185882
• Log P: -0.44040456
• 摩尔折射率: 105.2045 cm^3
• 极化性: 34.79489 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: 2.1
• LOG S: -3.53
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6