N-cyclopropyl-3-(pyridin-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 336146
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(n[nH]1)c1ccncc1)C1CC1
• Canonical SMILES: Cc1nn(c(c1CN(C(=O)c1[nH]nc(c1)c1ccncc1)C1CC1)C)C
• InChI: InChI=1S/C19H22N6O/c1-12-16(13(2)24(3)23-12)11-25(15-4-5-15)19(26)18-10-17(21-22-18)14-6-8-20-9-7-14/h6-10,15H,4-5,11H2,1-3H3,(H,21,22)
• InChIKey: FJPHMNKASNSPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(pyridin-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(pyridin-4-yl)-N-[(trimethylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-pyridin-4-yl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.300991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2486168
• LogD (pH = 7.4): 1.2542286
• Log P: 1.2596558
• 摩尔折射率: 111.5704 cm^3
• 极化性: 38.348347 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5