N,N-dimethyl-2-{[2-(4-methyl-1H-pyrazol-1-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 316980
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(ncc(c1)C)C(C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N7O2/c1-13-9-20-25(11-13)14(2)17(26)19-10-15-8-16-12-23(18(27)22(3)4)6-5-7-24(16)21-15/h8-9,11,14H,5-7,10,12H2,1-4H3,(H,19,26)
• InChIKey: FGCJUXRKFQMGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(4-methyl-1H-pyrazol-1-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(4-methylpyrazol-1-yl)propanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• 摩尔折射率: 124.3517 cm^3
• 极化性: 38.428585 Å^3
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.262088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2977777
• LogD (pH = 7.4): -0.29765514
• Log P: -0.29765305

Provided by Chembridge

• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.92