N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 738955
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H25N7OS/c1-12-19-16-13(3-2-4-15(16)26-12)20-17(25)14-11-24(22-21-14)10-9-23-7-5-18-6-8-23/h11,13,18H,2-10H2,1H3,(H,20,25)
• InChIKey: MKCCLAHXXFRGEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.656336
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3249831
• LogD (pH = 7.4): -0.99982125
• Log P: 0.82433695
• 摩尔折射率: 111.6305 cm^3
• 极化性: 38.141354 Å^3
• 极化表面积: 87.97 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: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.11
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5