N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 782613
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H20N6O/c1-14-19-8-9-23(14)11-18(6-7-18)10-20-17(25)15-2-4-16(5-3-15)24-12-21-22-13-24/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,25)
• InChIKey: GJELHOSYZVDXCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.434241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5643141
• LogD (pH = 7.4): 0.20481578
• Log P: 0.44817564
• 摩尔折射率: 106.4014 cm^3
• 极化性: 36.019066 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.21
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6