6-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 362455
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(CN(C(=O)CCC2=NNC(=O)CC2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H32N4O2/c1-14(2)17-13-23(11-3-10-22(17)12-15-4-5-15)19(25)9-7-16-6-8-18(24)21-20-16/h14-15,17H,3-13H2,1-2H3,(H,21,24)
• InChIKey: JMPNDBSASOTKHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.31

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.887232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3821137
• LogD (pH = 7.4): -1.2110786
• Log P: 1.0346996
• 摩尔折射率: 98.1482 cm^3
• 极化性: 38.214443 Å^3
• 极化表面积: 65.01 Å^2