N-({5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 726716
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(c(nn(c1)CCC)C)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)C
• InChI: InChI=1S/C21H32N6O/c1-3-8-26-14-18(16(2)23-26)13-25-9-5-10-27-20(15-25)11-19(24-27)12-22-21(28)17-6-4-7-17/h11,14,17H,3-10,12-13,15H2,1-2H3,(H,22,28)
• InChIKey: JMXYAWMJEMMKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-methyl-1-propyl-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-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(3-methyl-1-propyl-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: 13.863138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29997206
• LogD (pH = 7.4): 1.2791827
• Log P: 1.564424
• 摩尔折射率: 133.0533 cm^3
• 极化性: 42.19155 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.4
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7