N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 837881
• 分子式: C21H37N5O3
• 平均质量: 407.55018
• 单一同位素质量: 407.28964007
• SMILES: N1=C(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)CCC(=O)N1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1=NNC(=O)CC1)CC1CCCN1CC
• InChI: InChI=1S/C21H37N5O3/c1-3-25-10-4-5-18(25)16-26(21(28)19-6-7-20(27)23-22-19)15-17-8-11-24(12-9-17)13-14-29-2/h17-18H,3-16H2,1-2H3,(H,23,27)
• InChIKey: AKVDIMRGIARBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.643397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.643459
• LogD (pH = 7.4): -2.2620964
• Log P: 0.45915246
• 摩尔折射率: 114.0694 cm^3
• 极化性: 44.127247 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -0.78
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 7