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

• ChemBase编号: 463824
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1=C(C(=O)NCC2CN(Cc3c(C#N)cccc3)CC2)CCC(=O)N1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)CNC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C18H21N5O2/c19-9-14-3-1-2-4-15(14)12-23-8-7-13(11-23)10-20-18(25)16-5-6-17(24)22-21-16/h1-4,13H,5-8,10-12H2,(H,20,25)(H,22,24)
• InChIKey: TVKVSHPKAZWGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[1-(2-cyanobenzyl)pyrrolidin-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.641447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6283107
• LogD (pH = 7.4): 0.095183834
• Log P: 0.61899227
• 摩尔折射率: 93.7847 cm^3
• 极化性: 35.64159 Å^3
• 极化表面积: 97.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.42
• 极化表面积: 97.59 Å^2
• 可自由旋转的化学键: 5