N-cyclopropyl-4-methoxy-3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]benzamide

• ChemBase编号: 469847
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(C(=O)NC3CC3)ccc2OC)ccn1
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1[nH]cnc1C)C(=O)NC1CC1
• InChI: InChI=1S/C18H19N5O2/c1-11-16(21-10-20-11)17-19-7-8-23(17)14-9-12(3-6-15(14)25-2)18(24)22-13-4-5-13/h3,6-10,13H,4-5H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: ZJMAUHRXRKGINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]benzamide
• 别名: N-cyclopropyl-4-methoxy-3-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.106639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64999396
• LogD (pH = 7.4): 1.0665559
• Log P: 1.0762914
• 摩尔折射率: 114.1813 cm^3
• 极化性: 36.406086 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.9
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5