N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 774698
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cc2n(n1)CCCN(C2)C(=O)C
• InChI: InChI=1S/C19H28N6O2/c1-13-18(14(2)23(4)21-13)6-7-19(27)20-11-16-10-17-12-24(15(3)26)8-5-9-25(17)22-16/h10H,5-9,11-12H2,1-4H3,(H,20,27)
• InChIKey: GFVIAXYZWDDTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.228977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56092876
• LogD (pH = 7.4): -0.5584123
• Log P: -0.5583801
• 摩尔折射率: 125.9117 cm^3
• 极化性: 38.953373 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.52
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5