N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 673502
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)16-9-15(21-26-16)18(25)19-10-13-4-6-23(7-5-13)14-8-17(24)22(3)20-11-14/h8-9,11-13H,4-7,10H2,1-3H3,(H,19,25)
• InChIKey: NZWSSXXPTFFZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.399768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78457725
• LogD (pH = 7.4): 0.7845744
• Log P: 0.78457826
• 摩尔折射率: 100.0812 cm^3
• 极化性: 36.30331 Å^3
• 极化表面积: 91.04 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: 1
• Log P: -0.04
• LOG S: -3.1
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5