N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 724657
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32N4O3/c30-24-8-7-23(26-27-24)25(31)29(17-22-6-3-13-32-22)16-18-9-11-28(12-10-18)21-14-19-4-1-2-5-20(19)15-21/h1-2,4-5,7-8,18,21-22H,3,6,9-17H2,(H,27,30)
• InChIKey: KYYRVUBITWKEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-oxo-N-(oxolan-2-ylmethyl)-1H-pyridazine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-6-oxo-N-(tetrahydro-2-furanylmethyl)-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.926435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0662444
• LogD (pH = 7.4): 0.20780206
• Log P: 1.8144212
• 摩尔折射率: 124.7191 cm^3
• 极化性: 47.37348 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.76
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6