5-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 663999
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nn(c1CCC(C2)N(Cc1n2c(nc1)cccc2)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1cnc2n1cccc2)C)C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-3-9-25-17-8-7-14(11-16(17)19(22-25)20(26)27)23(2)13-15-12-21-18-6-4-5-10-24(15)18/h4-6,10,12,14H,3,7-9,11,13H2,1-2H3,(H,26,27)
• InChIKey: WRKXUHGSBDPXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9970741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6177552
• LogD (pH = 7.4): -0.4285472
• Log P: -0.42656374
• 摩尔折射率: 116.3967 cm^3
• 极化性: 39.167313 Å^3
• 极化表面积: 75.66 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: 2.44
• LOG S: -3.96
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 6