N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 771374
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H21N5O/c1-8(2)12-6-13(19(5)18-12)14(20)15-7-11-9(3)16-17-10(11)4/h6,8H,7H2,1-5H3,(H,15,20)(H,16,17)
• InChIKey: GJYSGKUCMFSKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.500369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1270008
• LogD (pH = 7.4): 1.1298676
• Log P: 1.1299043
• 摩尔折射率: 90.6481 cm^3
• 极化性: 28.965908 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.1
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4