N-cyclopropyl-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 653655
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCNCC1C(=O)NC1CC1)CC(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-23-15(10-14(21-23)9-12(2)3)18(25)22-8-7-19-11-16(22)17(24)20-13-5-6-13/h10,12-13,16,19H,4-9,11H2,1-3H3,(H,20,24)
• InChIKey: XGTYMRVVPYRYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.907282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99615955
• LogD (pH = 7.4): 0.40937743
• Log P: 0.57571036
• 摩尔折射率: 107.3427 cm^3
• 极化性: 36.898804 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6