N-cyclopropyl-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 837048
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)c2c3c(nc(c2)C2CC2)onc3C)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(nc2c1c(C)no2)C1CC1)NC1CC1
• InChI: InChI=1S/C19H23N5O3/c1-10-16-13(8-14(11-2-3-11)22-18(16)27-23-10)19(26)24-7-6-20-9-15(24)17(25)21-12-4-5-12/h8,11-12,15,20H,2-7,9H2,1H3,(H,21,25)
• InChIKey: WZFBVFFIIIJABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.819223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6885618
• LogD (pH = 7.4): -0.28305662
• Log P: -0.11670306
• 摩尔折射率: 97.5928 cm^3
• 极化性: 37.65395 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.31
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4