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

• ChemBase编号: 555483
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H34N4O2/c1-18-24(15-26-27-18)25(30)29(17-23-7-4-12-31-23)16-19-8-10-28(11-9-19)22-13-20-5-2-3-6-21(20)14-22/h2-3,5-6,15,19,22-23H,4,7-14,16-17H2,1H3,(H,26,27)
• InChIKey: OIDKFLUUTIMIGP-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}-3-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}-3-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-methyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6657971
• LogD (pH = 7.4): 0.6004729
• Log P: 2.7255783
• 摩尔折射率: 124.0799 cm^3
• 极化性: 46.98875 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: 2.88
• LOG S: -4.51
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6