5-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 592040
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(nn(c1CCC(C2)N(CCn1c(ncc1)C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(CCn1ccnc1C)C)C(=O)O
• InChI: InChI=1S/C18H27N5O2/c1-4-8-23-16-6-5-14(12-15(16)17(20-23)18(24)25)21(3)10-11-22-9-7-19-13(22)2/h7,9,14H,4-6,8,10-12H2,1-3H3,(H,24,25)
• InChIKey: WNZYLYAYDUYSIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9908664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7459894
• LogD (pH = 7.4): -0.89764863
• Log P: -0.82486296
• 摩尔折射率: 108.4094 cm^3
• 极化性: 36.564346 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.86
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7