N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 758018
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: n1n(c(c(c1C)CCNC(=O)c1sc(nc1)CN1CCCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cnc(s1)CN1CCCC1)C
• InChI: InChI=1S/C18H27N5OS/c1-4-23-14(3)15(13(2)21-23)7-8-19-18(24)16-11-20-17(25-16)12-22-9-5-6-10-22/h11H,4-10,12H2,1-3H3,(H,19,24)
• InChIKey: CWYCBWJNINFREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.467712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32655385
• LogD (pH = 7.4): 1.3339895
• Log P: 1.3878889
• 摩尔折射率: 113.1971 cm^3
• 极化性: 38.191334 Å^3
• 极化表面积: 63.05 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: 1.84
• LOG S: -3.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7