N-({5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 638386
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(n(nc1)CC)C)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C20H30N6O/c1-3-25-15(2)17(11-22-25)13-24-8-5-9-26-19(14-24)10-18(23-26)12-21-20(27)16-6-4-7-16/h10-11,16H,3-9,12-14H2,1-2H3,(H,21,27)
• InChIKey: YVYMTHFCRFUCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.873869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7579556
• LogD (pH = 7.4): 0.8228818
• Log P: 1.1100929
• 摩尔折射率: 129.0875 cm^3
• 极化性: 40.353516 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.16
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6