N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 856726
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C(=O)(c1c[nH]nc1)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1c[nH]nc1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4O2/c29-24(21-14-25-26-15-21)28(17-23-6-3-11-30-23)16-18-7-9-27(10-8-18)22-12-19-4-1-2-5-20(19)13-22/h1-2,4-5,14-15,18,22-23H,3,6-13,16-17H2,(H,25,26)
• InChIKey: OGMFHCYJFARLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.106044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7968942
• LogD (pH = 7.4): 0.46841154
• Log P: 2.1515718
• 摩尔折射率: 119.4884 cm^3
• 极化性: 45.227455 Å^3
• 极化表面积: 61.46 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: 2.62
• LOG S: -4.05
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6