2-{2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 704245
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cn1nc(C)ccc1=O)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)17-12-22(10-4-9-21(17)11-16-6-7-16)19(25)13-23-18(24)8-5-15(3)20-23/h5,8,14,16-17H,4,6-7,9-13H2,1-3H3
• InChIKey: BDDXOSFRZCZOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.599943
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.373015
• LogD (pH = 7.4): -1.1740774
• Log P: 1.0368981
• 摩尔折射率: 99.3062 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5