1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 338197
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCCc1scnc1C
• InChI: InChI=1S/C15H22N4OS/c1-10(2)12-8-13(19(4)18-12)15(20)16-7-5-6-14-11(3)17-9-21-14/h8-10H,5-7H2,1-4H3,(H,16,20)
• InChIKey: HEYVPKQXYIGYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.433864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1502078
• LogD (pH = 7.4): 2.1506157
• Log P: 2.150621
• 摩尔折射率: 96.3135 cm^3
• 极化性: 31.859846 Å^3
• 极化表面积: 59.81 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: 1.25
• LOG S: -2.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6