6-oxo-N-[(1R,3S)-3-{[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}cyclopentyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 850259
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: N1=C(C(=O)N[C@H]2C[C@@H](C(=O)NCc3onc(c3)CCC)CC2)CCC(=O)N1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)[C@H]1CC[C@H](C1)NC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C18H25N5O4/c1-2-3-13-9-14(27-23-13)10-19-17(25)11-4-5-12(8-11)20-18(26)15-6-7-16(24)22-21-15/h9,11-12H,2-8,10H2,1H3,(H,19,25)(H,20,26)(H,22,24)/t11-,12+/m0/s1
• InChIKey: AZWDPFWIAJTCIB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(1R,3S)-3-{[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}cyclopentyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(1R,3S)-3-{[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}cyclopentyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-[(1R*,3S*)-3-({[(3-propyl-5-isoxazolyl)methyl]amino}carbonyl)cyclopentyl]-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.635581
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23369868
• LogD (pH = 7.4): 0.23367976
• Log P: 0.23370217
• 摩尔折射率: 97.0047 cm^3
• 极化性: 36.872433 Å^3
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.68
• LOG S: -1.81
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 7