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

• ChemBase编号: 401503
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(sc1)C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1csc(n1)C)C)C(=O)O
• InChI: InChI=1S/C17H22N4O2S/c1-4-7-21-15-6-5-13(8-14(15)16(19-21)17(22)23)20(3)9-12-10-24-11(2)18-12/h4,10,13H,1,5-9H2,2-3H3,(H,22,23)
• InChIKey: LRPNREMBGGPLQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[(2-methyl-1,3-thiazol-4-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[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0063539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42656603
• LogD (pH = 7.4): -0.5447835
• Log P: -0.42778075
• 摩尔折射率: 105.6578 cm^3
• 极化性: 35.60995 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.4
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6