6-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 717174
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O2/c26-20-8-6-18(22-23-20)7-9-21(27)25-11-3-10-24(12-13-25)19-14-16-4-1-2-5-17(16)15-19/h1-2,4-6,8,19H,3,7,9-15H2,(H,23,26)
• InChIKey: QUHNFWNXSMUCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.509254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8201313
• LogD (pH = 7.4): -0.108164735
• Log P: 1.0650172
• 摩尔折射率: 106.2092 cm^3
• 极化性: 40.039246 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.6
• LOG S: -3.24
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4