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

• ChemBase编号: 642355
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-17-6-2-3-7-19(17)23-11-5-12-24(15-14-23)21(26)20-9-8-18(27-20)16-25-13-4-10-22-25/h2-4,6-10,13H,5,11-12,14-16H2,1H3
• InChIKey: SHTNRHGBPWPSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.588652
• LogD (pH = 7.4): 2.7135904
• Log P: 2.71544
• 摩尔折射率: 117.1694 cm^3
• 极化性: 39.177624 Å^3
• 极化表面积: 54.51 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4