N-cyclopropyl-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazine-2-carboxamide

• ChemBase编号: 731136
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(nccc1)c1cc(c(CN2CC(C(=O)NC3CC3)NCC2)cc1)C
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(cc1C)n1cccn1)NC1CC1
• InChI: InChI=1S/C19H25N5O/c1-14-11-17(24-9-2-7-21-24)6-3-15(14)12-23-10-8-20-18(13-23)19(25)22-16-4-5-16/h2-3,6-7,9,11,16,18,20H,4-5,8,10,12-13H2,1H3,(H,22,25)
• InChIKey: ZZJQILFYVNRPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.560795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4535794
• LogD (pH = 7.4): 0.24362533
• Log P: 1.5501918
• 摩尔折射率: 98.519 cm^3
• 极化性: 38.548107 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.6
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5