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

• ChemBase编号: 595845
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(n(nc1C)C)C)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCc1cc2n(n1)CCCN(C2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H30N6O/c1-14-19(15(2)24(3)22-14)13-25-8-5-9-26-18(12-25)10-17(23-26)11-21-20(27)16-6-4-7-16/h10,16H,4-9,11-13H2,1-3H3,(H,21,27)
• InChIKey: BUGJFOJUSAVNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(trimethyl-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-[(trimethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1,3,5-trimethyl-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: 13.800886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0103455
• LogD (pH = 7.4): 0.58431655
• Log P: 0.88465506
• 摩尔折射率: 128.9304 cm^3
• 极化性: 40.274345 Å^3
• 极化表面积: 67.98 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: -0.14
• LOG S: -3.09
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5