N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 532747
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N7O2/c1-5-6-24-13(2)16(11-20-24)17(26)19-10-14-9-15-12-23(18(27)22(3)4)7-8-25(15)21-14/h9,11H,5-8,10,12H2,1-4H3,(H,19,26)
• InChIKey: BJNUFMDVYSDPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N,N-dimethyl-2-({[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.570814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18137915
• LogD (pH = 7.4): -0.18130831
• Log P: -0.18130715
• 摩尔折射率: 125.5451 cm^3
• 极化性: 38.147182 Å^3
• 极化表面积: 88.29 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: 0.35
• LOG S: -3.53
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5