3-[5-(1-methylpiperidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 477095
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCN(C(=O)C1CN(CCC1)C)C2
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC(C)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)20-18(25)7-6-16-11-17-13-23(9-10-24(17)21-16)19(26)15-5-4-8-22(3)12-15/h11,14-15H,4-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: WACITBWOEPRGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-methylpiperidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-[5-(1-methylpiperidine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-isopropyl-3-{5-[(1-methyl-3-piperidinyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.319149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.135305
• LogD (pH = 7.4): -1.5842848
• Log P: 0.10675579
• 摩尔折射率: 112.6272 cm^3
• 极化性: 39.093723 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.84
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5