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

• ChemBase编号: 790370
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H29N5O/c1-12(2)16-19-8-9-23(16)13(3)17(24)22(7)11-14-10-15(21-20-14)18(4,5)6/h8-10,12-13H,11H2,1-7H3,(H,20,21)
• InChIKey: RTDPZGGTIGDDKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.060512
• LogD (pH = 7.4): 2.8791432
• Log P: 3.0117607
• 摩尔折射率: 96.2171 cm^3
• 极化性: 36.688766 Å^3
• 极化表面积: 66.81 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: 1.93
• LOG S: -3.27
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6