N-cyclopropyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 785264
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(o1)Cn1cccn1)NC1CC1
• InChI: InChI=1S/C17H21N5O3/c23-16(20-12-2-3-12)14-10-18-7-9-22(14)17(24)15-5-4-13(25-15)11-21-8-1-6-19-21/h1,4-6,8,12,14,18H,2-3,7,9-11H2,(H,20,23)
• InChIKey: OKRJIIRUOZGQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.51223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1317475
• LogD (pH = 7.4): -0.7261935
• Log P: -0.5598716
• 摩尔折射率: 101.2296 cm^3
• 极化性: 34.28141 Å^3
• 极化表面积: 92.4 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: 5
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.9
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 5