1-methyl-5-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 325661
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1onc(c1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: Cc1noc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-15-12-18(29-26-15)14-24-17-8-9-20-19(13-17)21(25-27(20)2)22(28)23-11-10-16-6-4-3-5-7-16/h3-7,12,17,24H,8-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: RXKCDGGDVUTQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-{[(3-methyl-5-isoxazolyl)methyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.291592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15794508
• LogD (pH = 7.4): 1.5647914
• Log P: 2.1701245
• 摩尔折射率: 124.071 cm^3
• 极化性: 42.207294 Å^3
• 极化表面积: 84.98 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: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -5.6
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7