{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 525603
• 分子式: C18H29N5S
• 平均质量: 347.52136
• 单一同位素质量: 347.21436695
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(Cc1sc(nc1)N1CCCC1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C(C)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H29N5S/c1-13(2)23-15(4)17(14(3)20-23)12-21(5)11-16-10-19-18(24-16)22-8-6-7-9-22/h10,13H,6-9,11-12H2,1-5H3
• InChIKey: ASYGFRBMZNYYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 1-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3243084
• LogD (pH = 7.4): 2.8890536
• Log P: 3.1606138
• 摩尔折射率: 113.4607 cm^3
• 极化性: 38.288902 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.12
• LOG S: -2.54
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6