N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 371361
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC(Oc1cc(CN(Cc2ncsc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OC(CNC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C22H27N5O2S/c1-15(10-23-22(28)21-19-7-4-8-20(19)25-26-21)29-18-6-3-5-16(9-18)11-27(2)12-17-13-30-14-24-17/h3,5-6,9,13-15H,4,7-8,10-12H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: GJXPTFYGSIJAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9315842
• LogD (pH = 7.4): 2.9240873
• Log P: 2.9761348
• 摩尔折射率: 119.0737 cm^3
• 极化性: 44.843975 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.78
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9