5-[4-(aminomethyl)piperidin-1-yl]-2-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 520332
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)Cc1n(ccn1)C(C)C
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1nccn1C(C)C
• InChI: InChI=1S/C17H26N6O/c1-13(2)22-8-5-19-16(22)12-23-17(24)9-15(11-20-23)21-6-3-14(10-18)4-7-21/h5,8-9,11,13-14H,3-4,6-7,10,12,18H2,1-2H3
• InChIKey: GOUAFXKMBLWSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(1-isopropylimidazol-2-yl)methyl]pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(1-isopropyl-1H-imidazol-2-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.013352
• LogD (pH = 7.4): -2.7827933
• Log P: -0.04966645
• 摩尔折射率: 95.7101 cm^3
• 极化性: 35.746967 Å^3
• 极化表面积: 79.75 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: 1
• Log P: -0.09
• LOG S: -2.84
• 极化表面积: 81.97 Å^2
• 可自由旋转的化学键: 5