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

• ChemBase编号: 605211
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(NCC1(CC1)Cn1ccnc1C)CCc1scnc1C
• InChI: InChI=1S/C16H22N4OS/c1-12-14(22-11-19-12)3-4-15(21)18-9-16(5-6-16)10-20-8-7-17-13(20)2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,21)
• InChIKey: HVXFTWMUVZVIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.3784275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.019887635
• LogD (pH = 7.4): 0.74943686
• Log P: 0.9927992
• 摩尔折射率: 86.6272 cm^3
• 极化性: 33.266514 Å^3

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.89