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

• ChemBase编号: 475770
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12c(nn(c1CCC(C2)N(Cc1ncncc1)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccncn1)C)C(=O)O
• InChI: InChI=1S/C17H21N5O2/c1-3-8-22-15-5-4-13(9-14(15)16(20-22)17(23)24)21(2)10-12-6-7-18-11-19-12/h3,6-7,11,13H,1,4-5,8-10H2,2H3,(H,23,24)
• InChIKey: LHKOUHSYKKNYJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9962928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1318687
• LogD (pH = 7.4): -1.2524328
• Log P: -1.1329967
• 摩尔折射率: 102.673 cm^3
• 极化性: 34.26813 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: 0.52
• LOG S: -2.03
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6