methyl 3-({4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-4-methoxybenzoate

• ChemBase编号: 443092
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1c(=O)n(ncc1N1CC(CC1)CN)Cc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)Cc1cc(ccc1OC)C(=O)OC
• InChI: InChI=1S/C19H24N4O4/c1-26-17-4-3-14(19(25)27-2)7-15(17)12-23-18(24)8-16(10-21-23)22-6-5-13(9-20)11-22/h3-4,7-8,10,13H,5-6,9,11-12,20H2,1-2H3
• InChIKey: SWYJATGIRQYZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-4-methoxybenzoate
• IUPAC传统名: methyl 3-({4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxopyridazin-1-yl}methyl)-4-methoxybenzoate
• 别名: methyl 3-{[4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxopyridazin-1(6H)-yl]methyl}-4-methoxybenzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5820804
• LogD (pH = 7.4): -2.146973
• Log P: 0.44137183
• 摩尔折射率: 103.1529 cm^3
• 极化性: 38.60789 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 7