2-(dimethylamino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 359423
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H28N4O/c1-24(2)21(12-15-8-4-5-9-16(15)13-21)20(26)25(3)14-19-17-10-6-7-11-18(17)22-23-19/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,22,23)
• InChIKey: BHMVEPXSSOCTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6872788
• LogD (pH = 7.4): 2.4208736
• Log P: 2.9759762
• 摩尔折射率: 105.367 cm^3
• 极化性: 39.94477 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.94
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3