3-cyclopropyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 355700
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H36N4O2/c32-27(26-16-25(28-29-26)20-7-8-20)31(18-24-6-3-13-33-24)17-19-9-11-30(12-10-19)23-14-21-4-1-2-5-22(21)15-23/h1-2,4-5,16,19-20,23-24H,3,6-15,17-18H2,(H,28,29)
• InChIKey: PIXRCOIQWFPHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.919705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.034759257
• LogD (pH = 7.4): 1.3009746
• Log P: 2.8337412
• 摩尔折射率: 131.3566 cm^3
• 极化性: 49.944042 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.96
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7