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

• ChemBase编号: 562591
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(CCC(NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C)C
• InChI: InChI=1S/C18H29N5O/c1-12(2)6-7-14(5)20-18(24)16-10-15(21-22-16)11-23-9-8-19-17(23)13(3)4/h8-10,12-14H,6-7,11H2,1-5H3,(H,20,24)(H,21,22)
• InChIKey: FJURSPQNDRGLDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6340065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.364248
• LogD (pH = 7.4): 3.1634598
• Log P: 3.2026415
• 摩尔折射率: 96.7742 cm^3
• 极化性: 36.485676 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 8