N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

• ChemBase编号: 569813
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(NC(=O)c2c3c(nc4c2CCC4)onc3C)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1c2CCCc2nc2c1c(C)no2)C
• InChI: InChI=1S/C19H23N5O2/c1-4-5-9-24-17(11(2)10-20-24)22-18(25)16-13-7-6-8-14(13)21-19-15(16)12(3)23-26-19/h10H,4-9H2,1-3H3,(H,22,25)
• InChIKey: DIIAJVFDLHNASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.515457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9657223
• LogD (pH = 7.4): 2.9657826
• Log P: 2.9657867
• 摩尔折射率: 111.2773 cm^3
• 极化性: 37.169544 Å^3
• 极化表面积: 85.84 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: 2.62
• LOG S: -4.02
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5