1-ethyl-5-[(1H-1,2,4-triazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 838671
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc[nH]n1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1n[nH]cn1)C(=O)O
• InChI: InChI=1S/C13H18N6O2/c1-2-19-10-4-3-8(14-6-11-15-7-16-17-11)5-9(10)12(18-19)13(20)21/h7-8,14H,2-6H2,1H3,(H,20,21)(H,15,16,17)
• InChIKey: LDRRTJZWYJBPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[(1H-1,2,4-triazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[(1H-1,2,4-triazol-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-[(1H-1,2,4-triazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0546367
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.159662
• LogD (pH = 7.4): -2.399571
• Log P: -2.1593974
• 摩尔折射率: 89.1943 cm^3
• 极化性: 28.532406 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.27
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5