1-propyl-5-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 419993
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12c(nn(c1CCC(C2)N1CCN(c2ccncc2)CCC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCCN(CC1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C21H29N5O2/c1-2-10-26-19-5-4-17(15-18(19)20(23-26)21(27)28)25-12-3-11-24(13-14-25)16-6-8-22-9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,27,28)
• InChIKey: FHSFOVDZCJGDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-5-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-propyl-5-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-propyl-5-(4-pyridin-4-yl-1,4-diazepan-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.928866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1608514
• LogD (pH = 7.4): 0.042059667
• Log P: 0.54991424
• 摩尔折射率: 121.2853 cm^3
• 极化性: 41.24536 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.87
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5