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

• ChemBase编号: 318678
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC1(CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H35N5O/c1-21(7-11-24(2)12-8-21)16-25-9-4-10-26-19(15-25)13-18(23-26)14-22-20(27)17-5-3-6-17/h13,17H,3-12,14-16H2,1-2H3,(H,22,27)
• InChIKey: VMZACUSVMOLLHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1,4-dimethylpiperidin-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-[(1,4-dimethylpiperidin-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1,4-dimethylpiperidin-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: 14.268695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6990695
• LogD (pH = 7.4): -1.5655265
• Log P: 1.2667981
• 摩尔折射率: 120.3404 cm^3
• 极化性: 42.272667 Å^3
• 极化表面积: 53.4 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: 0.99
• LOG S: -2.77
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5