N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 747835
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: N1=C(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)CCC(=O)N1
• Canonical SMILES: CN(CCCN(C(=O)C1=NNC(=O)CC1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H37N5O2/c1-28(2)12-5-13-30(25(32)23-8-9-24(31)27-26-23)18-19-10-14-29(15-11-19)22-16-20-6-3-4-7-21(20)17-22/h3-4,6-7,19,22H,5,8-18H2,1-2H3,(H,27,31)
• InChIKey: BUHPETCBAYKFTP-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}-N-[3-(dimethylamino)propyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.64766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8583493
• LogD (pH = 7.4): -2.1606486
• Log P: 1.8565052
• 摩尔折射率: 128.2789 cm^3
• 极化性: 49.172993 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.31
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 7