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

• ChemBase编号: 755372
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nocc1)C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)Cc1nocc1
• InChI: InChI=1S/C22H27N5O2/c1-26(15-17-11-13-29-25-17)18-8-9-20-19(14-18)21(24-27(20)2)22(28)23-12-10-16-6-4-3-5-7-16/h3-7,11,13,18H,8-10,12,14-15H2,1-2H3,(H,23,28)
• InChIKey: LJNUNBRKOCTXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.99
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.7692513
• LogD (pH = 7.4): 2.3221843
• Log P: 2.5832732
• 摩尔折射率: 124.3745 cm^3
• 极化性: 42.286186 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.291418
• 质子受体: 4