N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-ethyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 497956
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(C(=O)NC(c2n(ccn2)C)C2CC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C13H17N5OS/c1-3-9-11(20-17-16-9)13(19)15-10(8-4-5-8)12-14-6-7-18(12)2/h6-8,10H,3-5H2,1-2H3,(H,15,19)
• InChIKey: WZPNWOFUSFHEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-ethyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-4-ethyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-ethyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.504274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98956317
• LogD (pH = 7.4): 1.480851
• Log P: 1.4960244
• 摩尔折射率: 76.812 cm^3
• 极化性: 28.5958 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.93
• LOG S: -2.12
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5