N-methyl-N-(2-phenylethyl)-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 465787
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: C1(C(=O)N2Cc3c([nH]nc3)CC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N1CCc2c(C1)cn[nH]2)CCc1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-28(13-11-19-7-3-2-4-8-19)25(15-20-9-5-6-10-21(20)16-25)24(30)29-14-12-23-22(18-29)17-26-27-23/h2-10,17H,11-16,18H2,1H3,(H,26,27)
• InChIKey: UKWYTJCPDCYZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dihydroinden-2-amine
• 别名: N-methyl-N-(2-phenylethyl)-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2-indanamine

理论计算性质

JChem

• Acid pKa: 12.975954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5878377
• LogD (pH = 7.4): 2.3467617
• Log P: 3.422479
• 摩尔折射率: 121.0406 cm^3
• 极化性: 45.948326 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.96
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5