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

• ChemBase编号: 445027
• 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)CC1N(C)CCCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CC1CCCCN1C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-22(2)19(27)24-9-6-10-25-17(14-24)11-15(21-25)13-20-18(26)12-16-7-4-5-8-23(16)3/h11,16H,4-10,12-14H2,1-3H3,(H,20,26)
• InChIKey: NZEQUZMJPJJOGB-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.419154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7985086
• LogD (pH = 7.4): -2.43229
• Log P: -0.44362915
• 摩尔折射率: 116.3549 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.95
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4