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

• ChemBase编号: 498560
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(CC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1)C
• InChI: InChI=1S/C23H29N5O2/c1-17(2)19-7-5-18(6-8-19)16-27-12-10-22-26-25-21(28(22)14-13-27)9-11-24-23(29)20-4-3-15-30-20/h3-8,15,17H,9-14,16H2,1-2H3,(H,24,29)
• InChIKey: QCFQSCKROTWEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(propan-2-yl)phenyl]methyl}-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-[(4-isopropylphenyl)methyl]-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-(4-isopropylbenzyl)-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: 14.024201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1904514
• LogD (pH = 7.4): 1.5797228
• Log P: 2.3367488
• 摩尔折射率: 118.5342 cm^3
• 极化性: 44.131462 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.14
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6