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

• ChemBase编号: 832629
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C23H31N5O2/c1-17(2)19-5-3-18(4-6-19)15-27-11-8-22-26-25-21(28(22)13-12-27)7-10-24-23(29)20-9-14-30-16-20/h3,9,14,16,19H,1,4-8,10-13,15H2,2H3,(H,24,29)/t19-/m1/s1
• InChIKey: RPQNLVSDSHTAGQ-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56628567
• LogD (pH = 7.4): 1.1984332
• Log P: 1.904884
• 摩尔折射率: 119.847 cm^3
• 极化性: 44.454235 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: 1.78
• LOG S: -4.86
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7