4-chloro-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase编号: 757029
• 分子式: C17H24ClN5S
• 平均质量: 365.92396
• 单一同位素质量: 365.14409447
• SMILES: n1c(sc(c1Cl)CN1CC(n2nc(cc2C)C)CC1)N1CCCC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C17H24ClN5S/c1-12-9-13(2)23(20-12)14-5-8-21(10-14)11-15-16(18)19-17(24-15)22-6-3-4-7-22/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: MGSJRARBGIOBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 4-chloro-5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 4-chloro-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}-2-(1-pyrrolidinyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4151002
• LogD (pH = 7.4): 2.9726617
• Log P: 3.2369022
• 摩尔折射率: 112.2024 cm^3
• 极化性: 37.703167 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.48
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4