1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 548425
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(ncc(s1)CN1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(s1)N(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H24N6OS/c1-24(2)20-21-13-17(28-20)14-25-10-4-8-18(25)19(27)23-15-6-3-7-16(12-15)26-11-5-9-22-26/h3,5-7,9,11-13,18H,4,8,10,14H2,1-2H3,(H,23,27)
• InChIKey: NPTRCTOVYJMSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.167668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5670046
• LogD (pH = 7.4): 2.9569666
• Log P: 3.114026
• 摩尔折射率: 113.505 cm^3
• 极化性: 42.633297 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.62
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5