N,N-dimethyl-2-{[3-(trimethyl-1H-pyrazol-1-yl)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 643925
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(CCn1nc(c(c1C)C)C)NCc1cc2n(n1)CCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N7O2/c1-13-14(2)21-25(15(13)3)7-6-18(27)20-11-16-10-17-12-24(19(28)23(4)5)8-9-26(17)22-16/h10H,6-9,11-12H2,1-5H3,(H,20,27)
• InChIKey: ULNWZCFMFRRJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-(trimethyl-1H-pyrazol-1-yl)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[3-(trimethylpyrazol-1-yl)propanamido]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-({[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.174962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36115658
• LogD (pH = 7.4): -0.35846725
• Log P: -0.3584328
• 摩尔折射率: 129.433 cm^3
• 极化性: 40.108307 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: -0.11
• LOG S: -3.24
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5