N-cyclopropyl-3-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}propanamide

• ChemBase编号: 351773
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2c(nc[nH]2)C)n(c2ccc(cc2)CCC(=O)NC2CC2)ccn1
• Canonical SMILES: O=C(NC1CC1)CCc1ccc(cc1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C19H21N5O/c1-13-18(22-12-21-13)19-20-10-11-24(19)16-7-2-14(3-8-16)4-9-17(25)23-15-5-6-15/h2-3,7-8,10-12,15H,4-6,9H2,1H3,(H,21,22)(H,23,25)
• InChIKey: YZUVTRCEDFWWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.110543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2275503
• LogD (pH = 7.4): 1.6487858
• Log P: 1.6586968
• 摩尔折射率: 116.3705 cm^3
• 极化性: 37.788578 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.67
• LOG S: -3.93
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6