N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 857726
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)C(n1ccnc1C(C)C)C)C)CC
• InChI: InChI=1S/C18H29N5O/c1-7-15(8-2)23-17(13(5)11-20-23)21-18(24)14(6)22-10-9-19-16(22)12(3)4/h9-12,14-15H,7-8H2,1-6H3,(H,21,24)
• InChIKey: SPRNWAGJECDKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]propanamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.509603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8243504
• LogD (pH = 7.4): 3.6424859
• Log P: 3.7750883
• 摩尔折射率: 107.8207 cm^3
• 极化性: 36.605663 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.58
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7