N-[(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)methyl]pyridine-4-carboxamide

• ChemBase编号: 479975
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1
• InChI: InChI=1S/C23H30N6O/c1-17(2)19-5-3-18(4-6-19)16-28-12-9-21-26-27-22(29(21)14-13-28)15-25-23(30)20-7-10-24-11-8-20/h3,7-8,10-11,19H,1,4-6,9,12-16H2,2H3,(H,25,30)/t19-/m1/s1
• InChIKey: AUDJWZSCLCDHDW-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(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)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-[(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)methyl]pyridine-4-carboxamide
• 别名: N-[(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)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.010132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1285987
• LogD (pH = 7.4): 0.63469136
• Log P: 1.3099533
• 摩尔折射率: 120.4773 cm^3
• 极化性: 44.840675 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.57
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6