4-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 506459
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1(nc(c(c1C)CC(=O)N1CC(=O)N(CC(C1)OC)Cc1cnccc1)C)c1ccccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-18-23(19(2)30(27-18)21-9-5-4-6-10-21)12-24(31)29-16-22(33-3)15-28(25(32)17-29)14-20-8-7-11-26-13-20/h4-11,13,22H,12,14-17H2,1-3H3
• InChIKey: OLCSOKFVLIRCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400373
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0614398
• LogD (pH = 7.4): 1.1335927
• Log P: 1.1346138
• 摩尔折射率: 125.9847 cm^3
• 极化性: 48.5749 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: 3.28
• LOG S: -3.42
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5