N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 656925
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c1(n(ncc1)C1CCN(C2Cc3c(C2)cccc3)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H26N4O3/c30-25(19-5-6-22-23(15-19)32-16-31-22)27-24-7-10-26-29(24)20-8-11-28(12-9-20)21-13-17-3-1-2-4-18(17)14-21/h1-7,10,15,20-21H,8-9,11-14,16H2,(H,27,30)
• InChIKey: ZEPKBJHQHQSTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.029107764
• LogD (pH = 7.4): 1.4747083
• Log P: 3.3451111
• 摩尔折射率: 133.3136 cm^3
• 极化性: 46.370605 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.45
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4