2-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 496253
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H27N5O3/c25-17-11-16(21-7-3-4-8-21)12-20-24(17)14-18(26)22-9-10-23(19(27)13-22)15-5-1-2-6-15/h11-12,15H,1-10,13-14H2
• InChIKey: UDHAZVUNVWXSHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514773
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5719137
• LogD (pH = 7.4): -0.57191354
• Log P: -0.57191354
• 摩尔折射率: 101.9374 cm^3
• 极化性: 38.12042 Å^3
• 极化表面积: 76.53 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: 0.05
• LOG S: -3.27
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4