N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 408804
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: n1c(NC(=O)N2CCN(Cc3ccncc3)CC2)snc1C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccncc1)Nc1snc(n1)C
• InChI: InChI=1S/C14H18N6OS/c1-11-16-13(22-18-11)17-14(21)20-8-6-19(7-9-20)10-12-2-4-15-5-3-12/h2-5H,6-10H2,1H3,(H,16,17,18,21)
• InChIKey: ITJXQRGBYOWQFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.230943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34283972
• LogD (pH = 7.4): 1.1947064
• Log P: 1.2305351
• 摩尔折射率: 87.0163 cm^3
• 极化性: 31.943645 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -0.93
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3