N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 669779
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCc1sc2c(n1)CCC2)C
• InChI: InChI=1S/C16H22N4OS/c1-10(2)12-9-13(20(3)19-12)16(21)17-8-7-15-18-11-5-4-6-14(11)22-15/h9-10H,4-8H2,1-3H3,(H,17,21)
• InChIKey: WTAGIVJCTWWKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.476929
• LogD (pH = 7.4): 2.4777906
• Log P: 2.4778016
• 摩尔折射率: 98.8498 cm^3
• 极化性: 32.8981 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.59
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5