1-(2-methylpyridin-4-yl)-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane

• ChemBase编号: 444001
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-16-14-17(6-8-21-16)23-9-3-10-24(13-12-23)20(26)19-5-4-18(27-19)15-25-11-2-7-22-25/h2,4-8,11,14H,3,9-10,12-13,15H2,1H3
• InChIKey: GFDJQMZYENIXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33233818
• LogD (pH = 7.4): -0.137274
• Log P: 1.1157165
• 摩尔折射率: 114.5628 cm^3
• 极化性: 38.29002 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.79
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4