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

• ChemBase编号: 590720
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12n(nc(c1)CNC(=O)C1(OCCCC1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)C1(C)CCCCO1)N(C)C
• InChI: InChI=1S/C18H29N5O3/c1-18(7-4-5-10-26-18)16(24)19-12-14-11-15-13-22(17(25)21(2)3)8-6-9-23(15)20-14/h11H,4-10,12-13H2,1-3H3,(H,19,24)
• InChIKey: DGZLPJCYAMKIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(2-methyloxan-2-yl)formamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[(2-methyloxan-2-yl)formamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]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: 13.143902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16133521
• LogD (pH = 7.4): -0.16130786
• Log P: -0.16130681
• 摩尔折射率: 109.4683 cm^3
• 极化性: 37.5939 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.72
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3