2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(2-{[(3R)-3-methylpiperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one

• ChemBase编号: 677291
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1Cc2n(nc(c2)CN2C[C@H](NCC2)C)CC1
• Canonical SMILES: C[C@H]1NCCN(C1)Cc1nn2c(c1)CN(CC2)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H28N8O/c1-13-7-17(19)26(21-13)12-18(27)24-5-6-25-16(11-24)8-15(22-25)10-23-4-3-20-14(2)9-23/h7-8,14,20H,3-6,9-12,19H2,1-2H3/t14-/m1/s1
• InChIKey: WBIXGOLJFVZBLW-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(2-{[(3R)-3-methylpiperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-{[(3R)-3-methylpiperazin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
• 别名: 3-methyl-1-{2-[2-{[(3R)-3-methyl-1-piperazinyl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.447532
• LogD (pH = 7.4): -3.1728735
• Log P: -1.2844414
• 摩尔折射率: 125.826 cm^3
• 极化性: 39.509113 Å^3
• 极化表面积: 97.24 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.28
• 极化表面积: 97.24 Å^2
• 可自由旋转的化学键: 4