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

• ChemBase编号: 625303
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C20H32N6O/c1-14(2)11-24-7-6-8-25-19(12-24)9-18(23-25)10-21-20(27)13-26-17(5)15(3)16(4)22-26/h9,14H,6-8,10-13H2,1-5H3,(H,21,27)
• InChIKey: SKROOTHLFDAQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.599199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4989525
• LogD (pH = 7.4): 0.25666612
• Log P: 1.3681165
• 摩尔折射率: 130.6019 cm^3
• 极化性: 41.00506 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: 1.63
• LOG S: -3.31
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6