N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 517899
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CC(C)C
• InChI: InChI=1S/C25H36N4O/c1-5-29-24(16-21(26-29)13-18(2)3)25(30)27(4)22-11-8-12-28(17-22)23-14-19-9-6-7-10-20(19)15-23/h6-7,9-10,16,18,22-23H,5,8,11-15,17H2,1-4H3
• InChIKey: VUTCKPSHDYQOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-ethyl-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1-ethyl-3-isobutyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1159009
• LogD (pH = 7.4): 2.8233583
• Log P: 4.1364
• 摩尔折射率: 134.405 cm^3
• 极化性: 46.95106 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 4.46
• LOG S: -5.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4