N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 504398
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1c(ncs1)C)Cc1ccccc1)C)C
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H26N4OS/c1-15-19(17(3)24(4)23-15)10-11-21(26)25(12-18-8-6-5-7-9-18)13-20-16(2)22-14-27-20/h5-9,14H,10-13H2,1-4H3
• InChIKey: NJAWTLWEBPHUTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8235545
• LogD (pH = 7.4): 2.8262777
• Log P: 2.8263125
• 摩尔折射率: 121.036 cm^3
• 极化性: 41.552757 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7