N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 532993
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C14H21N7OS/c1-10-17-19-13(23-10)4-6-16-14(22)12-9-21(20-18-12)8-11-3-2-5-15-7-11/h9,11,15H,2-8H2,1H3,(H,16,22)
• InChIKey: KMDBUHOLQSPUKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7437525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6719284
• LogD (pH = 7.4): -3.2002065
• Log P: -0.58970034
• 摩尔折射率: 100.208 cm^3
• 极化性: 32.92453 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.8
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6