N-(2-{7-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide

• ChemBase编号: 597840
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1)C
• InChI: InChI=1S/C24H30N6O2/c1-28(2)20-9-7-19(8-10-20)5-3-14-29-15-12-23-27-26-22(30(23)17-16-29)11-13-25-24(31)21-6-4-18-32-21/h3-10,18H,11-17H2,1-2H3,(H,25,31)/b5-3+
• InChIKey: HIXSFNWXPDMNRW-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-{7-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• 别名: N-[2-(7-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34802535
• LogD (pH = 7.4): 1.3836609
• Log P: 1.8096992
• 摩尔折射率: 129.0906 cm^3
• 极化性: 47.024746 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -5.6
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 7