1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 401241
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: N1(C(CN(c2nnc(cc2)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)c1ccc(nn1)C)C
• InChI: InChI=1S/C17H28N4/c1-13(2)16-12-21(17-8-5-14(3)18-19-17)10-4-9-20(16)11-15-6-7-15/h5,8,13,15-16H,4,6-7,9-12H2,1-3H3
• InChIKey: FLLHJUNGTRFGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(6-methylpyridazin-3-yl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(6-methylpyridazin-3-yl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-(6-methylpyridazin-3-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8712563
• LogD (pH = 7.4): 0.029681645
• Log P: 2.6014018
• 摩尔折射率: 89.3699 cm^3
• 极化性: 33.62079 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.7
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4