4-[3-(1H-pyrazol-1-yl)phenyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 455514
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c(N2CCCC2)cn[nH]c1=O)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=c1[nH]ncc(c1c1cccc(c1)n1cccn1)N1CCCC1
• InChI: InChI=1S/C17H17N5O/c23-17-16(15(12-18-20-17)21-8-1-2-9-21)13-5-3-6-14(11-13)22-10-4-7-19-22/h3-7,10-12H,1-2,8-9H2,(H,20,23)
• InChIKey: WKRRTRUGDDABAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-pyrazol-1-yl)phenyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-[3-(pyrazol-1-yl)phenyl]-5-(pyrrolidin-1-yl)-2H-pyridazin-3-one
• 别名: 4-[3-(1H-pyrazol-1-yl)phenyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.245615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5382873
• LogD (pH = 7.4): 1.5378047
• Log P: 1.5383542
• 摩尔折射率: 90.0099 cm^3
• 极化性: 33.57228 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.62
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3