1-(furan-2-carbonyl)-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 847265
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H21N5O3/c1-22-7-2-5-16(22)14-13-15(21-20-14)18(25)23-8-4-9-24(11-10-23)19(26)17-6-3-12-27-17/h2-3,5-7,12-13H,4,8-11H2,1H3,(H,20,21)
• InChIKey: XQEHAFHAFMOBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-1,4-diazepane
• 别名: 1-(2-furoyl)-4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.347021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80038416
• LogD (pH = 7.4): 0.795696
• Log P: 0.8004551
• 摩尔折射率: 101.04 cm^3
• 极化性: 38.186718 Å^3
• 极化表面积: 87.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 87.37 Å^2
• 可自由旋转的化学键: 3