N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 436294
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCc2c(ncs2)C)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCc1scnc1C
• InChI: InChI=1S/C18H20N4OS/c1-14-17(24-13-19-14)7-8-18(23)21(2)12-15-5-3-6-16(11-15)22-10-4-9-20-22/h3-6,9-11,13H,7-8,12H2,1-2H3
• InChIKey: IJLNFRXDJFKXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4284759
• LogD (pH = 7.4): 2.4288614
• Log P: 2.4288664
• 摩尔折射率: 96.2945 cm^3
• 极化性: 36.940403 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: 1.83
• LOG S: -3.25
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6