4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 834044
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1c(Cl)n(nc1c1noc(c1)C)C)NC1CC1
• InChI: InChI=1S/C17H23ClN6O2/c1-10-7-13(22-26-10)15-12(16(18)23(2)21-15)8-24-6-5-19-14(9-24)17(25)20-11-3-4-11/h7,11,14,19H,3-6,8-9H2,1-2H3,(H,20,25)
• InChIKey: AACXJLOILVKZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-N-cyclopropylpiperazine-2-carboxamide
• 别名: 4-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.217699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6214998
• LogD (pH = 7.4): 0.101357065
• Log P: 0.6808999
• 摩尔折射率: 109.8093 cm^3
• 极化性: 38.927048 Å^3
• 极化表面积: 88.22 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: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.94
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 5