4-(2,3-dimethyl-1H-indole-7-carbonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 529471
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H30N6O3/c1-18-19(2)30-26-23(18)7-4-8-24(26)27(35)33-15-22(36-17-20-6-5-9-28-10-20)14-32(25(34)16-33)13-21-11-29-31(3)12-21/h4-12,22,30H,13-17H2,1-3H3
• InChIKey: HXVVOZRGVCHLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 16.074316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6415484
• LogD (pH = 7.4): 1.7009499
• Log P: 1.7017763
• 摩尔折射率: 148.6238 cm^3
• 极化性: 52.80674 Å^3
• 极化表面积: 96.35 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: 1
• Log P: 2.85
• LOG S: -4.7
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6