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

• ChemBase编号: 514444
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1=C(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H34N4O3/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/h1-2,4-5,18,21-22H,3,6-17H2,(H,27,30)
• InChIKey: MSFDAQADGMJSIX-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)-1,4,5,6-tetrahydropyridazine-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)-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-6-oxo-N-(tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.645691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1946514
• LogD (pH = 7.4): 0.07152651
• Log P: 2.1964898
• 摩尔折射率: 123.6491 cm^3
• 极化性: 47.61664 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: 2.9
• LOG S: -4.66
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6