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

• ChemBase编号: 432802
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCN(c2nccnc2)CC1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCN(CC1)c1nccnc1)C(=O)O
• InChI: InChI=1S/C20H26N6O2/c1-2-9-26-17-4-3-15(12-16(17)19(24-26)20(27)28)23-14-5-10-25(11-6-14)18-13-21-7-8-22-18/h2,7-8,13-15,23H,1,3-6,9-12H2,(H,27,28)
• InChIKey: ITXPRTQMCDFSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 118.5729 cm^3
• 极化性: 40.206795 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.0762005
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0647011
• LogD (pH = 7.4): -1.0640987
• Log P: -1.0636663

Provided by Chembridge

• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.83