N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 351557
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C15H21N5OS/c1-3-8-20-10-16-18-13(20)9-19(2)15(21)14-17-11-6-4-5-7-12(11)22-14/h10H,3-9H2,1-2H3
• InChIKey: NBWFKQCSKMZNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5877908
• LogD (pH = 7.4): 1.5879083
• Log P: 1.5879098
• 摩尔折射率: 87.8918 cm^3
• 极化性: 32.14786 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: 3.29
• LOG S: -4.34
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5