6-(cyclopropylmethoxy)-4-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 353502
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1cc(n(n1)C)C)N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O3/c1-15-8-19(23-24(15)2)21(28)26-12-18(29-14-16-5-6-16)11-25(20(27)13-26)10-17-4-3-7-22-9-17/h3-4,7-9,16,18H,5-6,10-14H2,1-2H3
• InChIKey: FXPKGAUUJUMELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-(1,5-dimethylpyrazole-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.385946
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45927122
• LogD (pH = 7.4): 0.53053766
• Log P: 0.53154737
• 摩尔折射率: 119.4535 cm^3
• 极化性: 41.096592 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.15
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6