2-(dimethylamino)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 435687
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C1(C(=O)NC(CCn2nccc2)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CC(NC(=O)C1(Cc2c(C1)cccc2)N(C)C)CCn1cccn1
• InChI: InChI=1S/C19H26N4O/c1-15(9-12-23-11-6-10-20-23)21-18(24)19(22(2)3)13-16-7-4-5-8-17(16)14-19/h4-8,10-11,15H,9,12-14H2,1-3H3,(H,21,24)
• InChIKey: ZANCJFPPYMRXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[4-(pyrazol-1-yl)butan-2-yl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.349369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.122465014
• LogD (pH = 7.4): 1.6029426
• Log P: 2.131939
• 摩尔折射率: 107.4554 cm^3
• 极化性: 37.15165 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5