N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 684576
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(scc1CN(C(=O)CC(n1nccc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CC(n1cccn1)C
• InChI: InChI=1S/C18H20N4OS/c1-14(22-10-6-9-19-22)11-17(23)21(2)12-16-13-24-18(20-16)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: KHIHZBRPCCVNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6623604
• LogD (pH = 7.4): 2.6625915
• Log P: 2.6625946
• 摩尔折射率: 116.1802 cm^3
• 极化性: 37.033684 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6