5-{[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3,4-thiadiazol-2-amine

• ChemBase编号: 477999
• 分子式: C13H13N7S
• 平均质量: 299.35422
• 单一同位素质量: 299.09531445
• SMILES: n1(c(nc(n1)C1CC1)Cc1sc(nn1)N)c1ncccc1
• Canonical SMILES: Nc1nnc(s1)Cc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C13H13N7S/c14-13-18-17-11(21-13)7-10-16-12(8-4-5-8)19-20(10)9-3-1-2-6-15-9/h1-3,6,8H,4-5,7H2,(H2,14,18)
• InChIKey: VMKJBPDJDIJEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-{[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1,3,4-thiadiazol-2-amine
• 别名: 5-[(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.602794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7890816
• LogD (pH = 7.4): 1.7891484
• Log P: 1.7891493
• 摩尔折射率: 81.9187 cm^3
• 极化性: 29.146618 Å^3
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.87
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4