N-(2-methyl-1-{7-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide

• ChemBase编号: 412424
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: c1(n2c(nn1)CCN(C(=O)/C=C/c1ncccc1)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)/C=C/c1ccccn1)NC(=O)C1COCC1)C
• InChI: InChI=1S/C23H30N6O3/c1-16(2)21(25-23(31)17-9-14-32-15-17)22-27-26-19-8-11-28(12-13-29(19)22)20(30)7-6-18-5-3-4-10-24-18/h3-7,10,16-17,21H,8-9,11-15H2,1-2H3,(H,25,31)/b7-6+
• InChIKey: RZSPBKDUQPKOPG-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-methyl-1-{7-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• 别名: N-(2-methyl-1-{7-[(2E)-3-(2-pyridinyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.680784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36904126
• LogD (pH = 7.4): 0.40625247
• Log P: 0.40675175
• 摩尔折射率: 121.5386 cm^3
• 极化性: 45.93621 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: -0.93
• LOG S: -4.09
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5