N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 600385
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)CCc1c(ncs1)C
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C15H21N5OS/c1-3-20-15(16-8-18-20)14(11-4-5-11)19-13(21)7-6-12-10(2)17-9-22-12/h8-9,11,14H,3-7H2,1-2H3,(H,19,21)
• InChIKey: FPLAVSRDKPXNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.4999275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2828487
• LogD (pH = 7.4): 1.2832123
• Log P: 1.28322
• 摩尔折射率: 96.8765 cm^3
• 极化性: 32.40323 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.1
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7