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

• ChemBase编号: 573069
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1n2c(nn1)CCC2)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1nnc2n1CCC2)C(=O)O
• InChI: InChI=1S/C17H22N6O2/c1-2-7-23-13-6-5-11(9-12(13)16(21-23)17(24)25)18-10-15-20-19-14-4-3-8-22(14)15/h2,11,18H,1,3-10H2,(H,24,25)
• InChIKey: CKPVMDUAFKMMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-5-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-(prop-2-en-1-yl)-5-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-[(6,7-dihydro-5H-pyrrolo[2,1-c][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: 3.07877
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8485689
• LogD (pH = 7.4): -1.9547513
• Log P: -1.8504443
• 摩尔折射率: 105.9669 cm^3
• 极化性: 34.822525 Å^3
• 极化表面积: 97.86 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: 2
• Log P: -0.06
• LOG S: -2.96
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6