methyl 2-(2-{[(2-methoxyethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)piperidine-1-carboxylate

• ChemBase编号: 447992
• 分子式: C19H31N5O4
• 平均质量: 393.48054
• 单一同位素质量: 393.2376045
• SMILES: c12n(nc(c1)CN(CCOC)C)CCN(C(=O)C1N(C(=O)OC)CCCC1)C2
• Canonical SMILES: COCCN(Cc1cc2n(n1)CCN(C2)C(=O)C1CCCCN1C(=O)OC)C
• InChI: InChI=1S/C19H31N5O4/c1-21(10-11-27-2)13-15-12-16-14-22(8-9-24(16)20-15)18(25)17-6-4-5-7-23(17)19(26)28-3/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: QKTGNKZJUZBBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[(2-methoxyethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)piperidine-1-carboxylate
• IUPAC传统名: methyl 2-(2-{[(2-methoxyethyl)(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)piperidine-1-carboxylate
• 别名: methyl 2-{[2-{[(2-methoxyethyl)(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.909325
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3285307
• LogD (pH = 7.4): -0.027741216
• Log P: 0.09377269
• 摩尔折射率: 115.9589 cm^3
• 极化性: 40.528595 Å^3
• 极化表面积: 80.14 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: 0
• Log P: -1.55
• LOG S: -2.06
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7