5-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 692565
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(nn(c1CCC(C2)N1CCN(c2c(C#N)cccn2)CC1)CC)C(=O)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C20H24N6O2/c1-2-26-17-6-5-15(12-16(17)18(23-26)20(27)28)24-8-10-25(11-9-24)19-14(13-21)4-3-7-22-19/h3-4,7,15H,2,5-6,8-12H2,1H3,(H,27,28)
• InChIKey: UFKQEQFQQJQZNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9569676
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.414539
• LogD (pH = 7.4): -0.60947037
• Log P: -0.41436464
• 摩尔折射率: 117.931 cm^3
• 极化性: 39.422855 Å^3
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.43
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 4