N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 656934
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC2(Cn3c(ncc3)C)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H21N7O/c1-13-19-9-10-25(13)12-18(7-8-18)11-20-17(26)15-5-3-14(4-6-15)16-21-23-24(2)22-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,26)
• InChIKey: HYDIBCMSHCSMGI-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-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)benzamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.246376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80147177
• LogD (pH = 7.4): 1.6528602
• Log P: 1.902773
• 摩尔折射率: 120.815 cm^3
• 极化性: 36.918564 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.44
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6