N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 793389
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1ccncn1
• InChI: InChI=1S/C17H21N7O/c1-12(2)16-19-6-7-24(16)10-14-8-15(22-21-14)17(25)23(3)9-13-4-5-18-11-20-13/h4-8,11-12H,9-10H2,1-3H3,(H,21,22)
• InChIKey: YNSBNOMFYZWVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.512788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.001729777
• LogD (pH = 7.4): 0.81157845
• Log P: 0.95997435
• 摩尔折射率: 94.9836 cm^3
• 极化性: 35.107212 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.13
• LOG S: -1.17
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6