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

• ChemBase编号: 777142
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: c12n(nc(c1)CNC1CCN(CC1)CC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCN1CCC(CC1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H32N6O/c1-4-22-10-6-15(7-11-22)19-13-16-12-17-14-23(18(25)21(2)3)8-5-9-24(17)20-16/h12,15,19H,4-11,13-14H2,1-3H3
• InChIKey: WFUCCFKGRNCCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethylpiperidin-4-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(1-ethylpiperidin-4-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(1-ethylpiperidin-4-yl)amino]methyl}-N,N-dimethyl-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): -4.931051
• LogD (pH = 7.4): -2.6534307
• Log P: -0.48492572
• 摩尔折射率: 111.9448 cm^3
• 极化性: 38.694424 Å^3
• 极化表面积: 56.64 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: 0.54
• LOG S: -2.2
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 4