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

• ChemBase编号: 592261
• 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)N(Cc1nocc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)Cc1nocc1
• InChI: InChI=1S/C22H27N5O2/c1-25(15-17-11-12-29-24-17)18-9-10-20-19(13-18)21(23-27(20)3)22(28)26(2)14-16-7-5-4-6-8-16/h4-8,11-12,18H,9-10,13-15H2,1-3H3
• InChIKey: PECVLXPISUUUHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7049936
• LogD (pH = 7.4): 2.2575395
• Log P: 2.5182881
• 摩尔折射率: 124.5162 cm^3
• 极化性: 42.284096 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.29
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6