N,N-dimethyl-2-{[2-(3-methylpiperidin-1-yl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 852007
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c12n(nc(c1)CNC(=O)CN1CC(CCC1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CC1CCCN(C1)CC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-15-6-4-7-23(12-15)14-18(26)20-11-16-10-17-13-24(19(27)22(2)3)8-5-9-25(17)21-16/h10,15H,4-9,11-14H2,1-3H3,(H,20,26)
• InChIKey: DATONSOVXCGTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(3-methylpiperidin-1-yl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(3-methylpiperidin-1-yl)acetamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(3-methylpiperidin-1-yl)acetyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.623506
• LogD (pH = 7.4): -0.89978665
• Log P: -0.37543613
• 摩尔折射率: 116.4569 cm^3
• 极化性: 40.23831 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.837895

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.47
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4