3-methyl-2-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-indole

• ChemBase编号: 737692
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nn2c(c1)CN(Cc1[nH]c3c(c1C)cccc3)CC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1[nH]c2c(c1C)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-15-17-4-2-3-5-18(17)22-20(15)14-24-6-7-26-16(13-24)12-19(23-26)21(27)25-8-10-28-11-9-25/h2-5,12,22H,6-11,13-14H2,1H3
• InChIKey: YLTCRUQNHMDDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-indole
• IUPAC传统名: 3-methyl-2-{[2-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-indole
• 别名: 5-[(3-methyl-1H-indol-2-yl)methyl]-2-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.766376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3603405
• LogD (pH = 7.4): 1.8030516
• Log P: 1.8129787
• 摩尔折射率: 119.6047 cm^3
• 极化性: 41.943813 Å^3
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 3