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

• ChemBase编号: 383923
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1ncc(nc1)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cnc(cn1)C)C(=O)O
• InChI: InChI=1S/C17H21N5O2/c1-3-6-22-15-5-4-12(7-14(15)16(21-22)17(23)24)20-10-13-9-18-11(2)8-19-13/h3,8-9,12,20H,1,4-7,10H2,2H3,(H,23,24)
• InChIKey: MMWHLQFIACVMIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.91

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.0528376
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.639427
• LogD (pH = 7.4): -1.6810853
• Log P: -1.6398021
• 摩尔折射率: 100.9917 cm^3
• 极化性: 34.190353 Å^3
• 极化表面积: 92.93 Å^2