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

• ChemBase编号: 614697
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H26N4O/c1-16-13-18-5-3-4-6-19(18)25(16)11-7-20(26)23-14-21(8-9-21)15-24-12-10-22-17(24)2/h3-6,10,12-13H,7-9,11,14-15H2,1-2H3,(H,23,26)
• InChIKey: LZLVZADNKGDPBO-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)-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-methylindol-1-yl)propanamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.943632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2125218
• LogD (pH = 7.4): 1.9815172
• Log P: 2.2248752
• 摩尔折射率: 102.8975 cm^3
• 极化性: 40.694206 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.57
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7