2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide

• ChemBase编号: 399294
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: C(=O)(N1C(CN(CC1)c1ccccc1)C)Nc1nc(ns1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Nc1snc(n1)C)c1ccccc1
• InChI: InChI=1S/C15H19N5OS/c1-11-10-19(13-6-4-3-5-7-13)8-9-20(11)15(21)17-14-16-12(2)18-22-14/h3-7,11H,8-10H2,1-2H3,(H,16,17,18,21)
• InChIKey: LWRFNILOZRGKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
• IUPAC传统名: 2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
• 别名: 2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.224592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1399841
• LogD (pH = 7.4): 3.1445265
• Log P: 3.14522
• 摩尔折射率: 89.4779 cm^3
• 极化性: 32.440685 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2