2-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 495181
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C18H18N4O2/c23-18(17-8-7-14(24-17)13-21-11-4-10-20-21)22-12-3-6-16(22)15-5-1-2-9-19-15/h1-2,4-5,7-11,16H,3,6,12-13H2
• InChIKey: VJEOXZLXXIWZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5954659
• LogD (pH = 7.4): 1.6096613
• Log P: 1.6098455
• 摩尔折射率: 99.934 cm^3
• 极化性: 33.541977 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.66
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4