N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 315589
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1(c2c(cn1)C(NC(=O)CN(Cc1ccncc1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CN(Cc1ccncc1)C
• InChI: InChI=1S/C24H29N5O/c1-17-6-4-8-22(18(17)2)29-23-9-5-7-21(20(23)14-26-29)27-24(30)16-28(3)15-19-10-12-25-13-11-19/h4,6,8,10-14,21H,5,7,9,15-16H2,1-3H3,(H,27,30)
• InChIKey: VMZWHMSZZMOGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N~2~-methyl-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.910703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8581623
• LogD (pH = 7.4): 3.0834491
• Log P: 3.1817079
• 摩尔折射率: 120.5173 cm^3
• 极化性: 46.29443 Å^3
• 极化表面积: 63.05 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: 3.31
• LOG S: -4.6
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6