N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 362770
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1c(nns1)C)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1snnc1C
• InChI: InChI=1S/C14H21N5OS/c1-9-12(11(3)19(5)16-9)6-7-14(20)18(4)8-13-10(2)15-17-21-13/h6-8H2,1-5H3
• InChIKey: QTOKEJPKDAOBKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0292629
• LogD (pH = 7.4): 1.0317523
• Log P: 1.0317842
• 摩尔折射率: 95.513 cm^3
• 极化性: 31.168568 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.93
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5