N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 654945
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: C(=O)(c1c[nH]nc1)N(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(C(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C15H18N4O/c1-18-9-12-4-3-11(5-13(12)10-18)8-19(2)15(20)14-6-16-17-7-14/h3-7H,8-10H2,1-2H3,(H,16,17)
• InChIKey: SNEKOYATIRBOSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.973289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1996475
• LogD (pH = 7.4): 0.50773
• Log P: 0.99251944
• 摩尔折射率: 80.3271 cm^3
• 极化性: 29.561277 Å^3
• 极化表面积: 52.23 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: -0.01
• LOG S: -2.47
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3