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

• ChemBase编号: 334871
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/C(C)C)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(/C=C/CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)C1COCC1)C
• InChI: InChI=1S/C21H35N5O2/c1-15(2)6-5-9-25-10-7-18-23-24-20(26(18)12-11-25)19(16(3)4)22-21(27)17-8-13-28-14-17/h5-6,15-17,19H,7-14H2,1-4H3,(H,22,27)/b6-5+
• InChIKey: DKAIPGSUNOHTEA-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(2E)-4-methylpent-2-en-1-yl]-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)-4-methylpent-2-en-1-yl]-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)-4-methyl-2-penten-1-yl]-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: 12.89524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3589984
• LogD (pH = 7.4): 1.2872608
• Log P: 1.6539093
• 摩尔折射率: 113.441 cm^3
• 极化性: 42.824936 Å^3
• 极化表面积: 72.28 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: 1.24
• LOG S: -3.41
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5