1-benzyl-5-[(2,3-dihydro-1H-inden-2-yl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 832338
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NC1Cc2c(C1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C26H30N4O/c1-29(2)26(31)25-23-16-21(27-22-14-19-10-6-7-11-20(19)15-22)12-13-24(23)30(28-25)17-18-8-4-3-5-9-18/h3-11,21-22,27H,12-17H2,1-2H3
• InChIKey: MKQMPCOVFGCVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(2,3-dihydro-1H-inden-2-yl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(2,3-dihydro-1H-inden-2-ylamino)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-(2,3-dihydro-1H-inden-2-ylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8694531
• LogD (pH = 7.4): 1.7066458
• Log P: 4.0775394
• 摩尔折射率: 136.0365 cm^3
• 极化性: 47.26542 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5