N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 711032
• 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)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H20N6O/c1-13-19-8-9-24(13)11-18(6-7-18)10-20-17(25)15-5-3-2-4-14(15)16-21-12-22-23-16/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: NORQOHFPCWGMTJ-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)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.843869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5760759
• LogD (pH = 7.4): 1.4121535
• Log P: 1.5383245
• 摩尔折射率: 106.5094 cm^3
• 极化性: 36.019283 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.12
• LOG S: -3.06
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6