5-{methyl[(3-methylpyridin-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 466579
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(cncc1)C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1ccncc1C)C)C(=O)O
• InChI: InChI=1S/C19H26N4O2/c1-4-9-23-17-6-5-15(10-16(17)18(21-23)19(24)25)22(3)12-14-7-8-20-11-13(14)2/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,24,25)
• InChIKey: VDEYFQJONDPGQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9513586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14144577
• LogD (pH = 7.4): 0.14710629
• Log P: 0.14991052
• 摩尔折射率: 109.5251 cm^3
• 极化性: 37.070133 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.34
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6