{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 572966
• 分子式: C21H28N6OS
• 平均质量: 412.55162
• 单一同位素质量: 412.20453055
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n[nH]c2c1CCCCC2)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H28N6OS/c1-25(13-17-15-7-3-2-4-8-16(15)23-24-17)14-18-19(20(28)26-9-5-6-10-26)22-21-27(18)11-12-29-21/h11-12H,2-10,13-14H2,1H3,(H,23,24)
• InChIKey: DIOONQBYMHNSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 15.422962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9988574
• LogD (pH = 7.4): 2.5030115
• Log P: 2.5153344
• 摩尔折射率: 127.8659 cm^3
• 极化性: 43.245373 Å^3
• 极化表面积: 69.53 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.41
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5