1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 862375
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCSc1nccn1C
• InChI: InChI=1S/C14H21N5OS/c1-10(2)11-9-12(19(4)17-11)13(20)15-6-8-21-14-16-5-7-18(14)3/h5,7,9-10H,6,8H2,1-4H3,(H,15,20)
• InChIKey: MSBGGOADDPJFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.422499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5523072
• LogD (pH = 7.4): 1.7271369
• Log P: 1.7300243
• 摩尔折射率: 96.9828 cm^3
• 极化性: 32.122227 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.4
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6