N-cyclopropyl-5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 603018
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1cnc2n(c1C)ncc2)NC1CC1
• InChI: InChI=1S/C19H21N7O2/c1-12-15(10-20-17-5-6-21-26(12)17)19(28)24-7-2-8-25-14(11-24)9-16(23-25)18(27)22-13-3-4-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,22,27)
• InChIKey: OXXPGOKWQCPAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.036987398
• LogD (pH = 7.4): 0.037026126
• Log P: 0.037026685
• 摩尔折射率: 124.8993 cm^3
• 极化性: 37.741875 Å^3
• 极化表面积: 97.42 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.5
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 3