N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 714127
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H15N5OS/c1-18(7-11-9-3-2-4-10(9)16-17-11)13(20)12-8-19-5-6-21-14(19)15-12/h5-6,8H,2-4,7H2,1H3,(H,16,17)
• InChIKey: CTOMJVMVCAYQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.415902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3588586
• LogD (pH = 7.4): 1.3589998
• Log P: 1.3590018
• 摩尔折射率: 92.7027 cm^3
• 极化性: 29.60503 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.03
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3