N-[2-(dimethylamino)ethyl]-5-(6-oxopiperidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 398935
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(nn2c(c1)CN(C(=O)C1CNC(=O)CC1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCN(C2)C(=O)C1CCC(=O)NC1)C
• InChI: InChI=1S/C17H26N6O3/c1-21(2)6-5-18-16(25)14-9-13-11-22(7-8-23(13)20-14)17(26)12-3-4-15(24)19-10-12/h9,12H,3-8,10-11H2,1-2H3,(H,18,25)(H,19,24)
• InChIKey: IPYVXAQVHOGYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(6-oxopiperidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(6-oxopiperidine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(6-oxopiperidin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.617032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6241097
• LogD (pH = 7.4): -2.8755257
• Log P: -1.7363585
• 摩尔折射率: 107.6071 cm^3
• 极化性: 36.48569 Å^3
• 极化表面积: 99.57 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: 2
• Log P: -3.67
• LOG S: -0.02
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5