N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 719383
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccncc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O/c1-23(16-10-14-4-2-3-5-15(14)11-16)19(24)18-12-17(21-22-18)13-6-8-20-9-7-13/h2-9,12,16H,10-11H2,1H3,(H,21,22)
• InChIKey: WYHKOJWOLNDKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.309581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4146483
• LogD (pH = 7.4): 2.4183183
• Log P: 2.4236164
• 摩尔折射率: 93.4494 cm^3
• 极化性: 36.271835 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3