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

• ChemBase编号: 624656
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)n[nH]cc1
• Canonical SMILES: COCCN(C(=O)c1cc[nH]n1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-28-12-11-26(22(27)21-8-9-23-24-21)16-17-5-4-10-25(15-17)20-13-18-6-2-3-7-19(18)14-20/h2-3,6-9,17,20H,4-5,10-16H2,1H3,(H,23,24)
• InChIKey: MMBDYPBHDXHSLC-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]methyl}-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.362133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8019929
• LogD (pH = 7.4): 0.55612594
• Log P: 2.28581
• 摩尔折射率: 111.8064 cm^3
• 极化性: 42.277058 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: 1.44
• LOG S: -3.22
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7