N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 662297
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C(n1c(ncc1)C)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C(n1ccnc1C)C)C)CC
• InChI: InChI=1S/C16H25N5O/c1-6-14(7-2)21-15(10-11(3)19-21)18-16(22)12(4)20-9-8-17-13(20)5/h8-10,12,14H,6-7H2,1-5H3,(H,18,22)
• InChIKey: NRWPMLGNGPLSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(2-methylimidazol-1-yl)propanamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.988421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1494231
• LogD (pH = 7.4): 1.9403335
• Log P: 2.1495152
• 摩尔折射率: 98.1696 cm^3
• 极化性: 32.924824 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6