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

• ChemBase编号: 472956
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(no1)C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1onc(n1)C)C)C(=O)O
• InChI: InChI=1S/C16H21N5O3/c1-4-7-21-13-6-5-11(8-12(13)15(18-21)16(22)23)20(3)9-14-17-10(2)19-24-14/h4,11H,1,5-9H2,2-3H3,(H,22,23)
• InChIKey: QMSGTRHWJBOSNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0048807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.238928
• LogD (pH = 7.4): -1.443016
• Log P: -1.2386072
• 摩尔折射率: 101.0984 cm^3
• 极化性: 32.990807 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.38
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6