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

• ChemBase编号: 781568
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ccnc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H21N5O/c1-15-21-9-11-23(15)13-19(6-7-19)12-22-18(25)16-2-4-17(5-3-16)24-10-8-20-14-24/h2-5,8-11,14H,6-7,12-13H2,1H3,(H,22,25)
• InChIKey: TUKBCDBPEWDECS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.513598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0790646
• LogD (pH = 7.4): 1.1327204
• Log P: 1.4086273
• 摩尔折射率: 106.1852 cm^3
• 极化性: 36.89549 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 0.94
• LOG S: -2.45
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6