3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(2-{[methyl(propyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)propan-1-one

• ChemBase编号: 730970
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c12n(nc(c1)CN(CCC)C)CCCN(C2)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CCC2)C(=O)CCc1n[nH]c(c1C)C)C
• InChI: InChI=1S/C20H32N6O/c1-5-9-24(4)13-17-12-18-14-25(10-6-11-26(18)23-17)20(27)8-7-19-15(2)16(3)21-22-19/h12H,5-11,13-14H2,1-4H3,(H,21,22)
• InChIKey: NIPBLRZIUMEDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(2-{[methyl(propyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(2-{[methyl(propyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)propan-1-one
• 别名: ({5-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methyl(propyl)amine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75945103
• LogD (pH = 7.4): 0.95414644
• Log P: 1.450023
• 摩尔折射率: 120.6197 cm^3
• 极化性: 41.163715 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.38
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7