N-cyclopropyl-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine-2-carboxamide

• ChemBase编号: 614704
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(ccn1)CN1CC(C(=O)NC2CC2)NCC1)c1ccccc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccnn1c1ccccc1)NC1CC1
• InChI: InChI=1S/C18H23N5O/c24-18(21-14-6-7-14)17-13-22(11-10-19-17)12-16-8-9-20-23(16)15-4-2-1-3-5-15/h1-5,8-9,14,17,19H,6-7,10-13H2,(H,21,24)
• InChIKey: YNGBALIWUJVYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[(2-phenylpyrazol-3-yl)methyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.17553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4298497
• LogD (pH = 7.4): 0.3086457
• Log P: 0.95677143
• 摩尔折射率: 93.3553 cm^3
• 极化性: 36.783607 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: 0.62
• LOG S: -2.1
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5