1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase编号: 686228
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCN(C(=O)c2occc2)CCC1)C
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C19H24N6O2/c1-15-11-17(16(2)25(15)24-13-20-21-14-24)12-22-6-4-7-23(9-8-22)19(26)18-5-3-10-27-18/h3,5,10-11,13-14H,4,6-9,12H2,1-2H3
• InChIKey: JGIVIHOJRQKGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane
• 别名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(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): -2.463464
• LogD (pH = 7.4): -0.8659543
• Log P: -0.56103945
• 摩尔折射率: 108.3574 cm^3
• 极化性: 38.24647 Å^3
• 极化表面积: 72.33 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.38
• 极化表面积: 72.33 Å^2
• 可自由旋转的化学键: 4