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

• ChemBase编号: 523862
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-14-10-19(22-23(14)2)20(25)21-17-8-5-9-24(13-17)18-11-15-6-3-4-7-16(15)12-18/h3-4,6-7,10,17-18H,5,8-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: UQUAHBYWDBWTJB-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]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.55

JChem

• 摩尔折射率: 111.2919 cm^3
• 极化性: 37.741093 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.349709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1728606
• LogD (pH = 7.4): 1.5866063
• Log P: 2.6578329