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

• ChemBase编号: 337700
• 分子式: C30H34N6O
• 平均质量: 494.63056
• 单一同位素质量: 494.27940974
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: O=C(c1ccccn1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C30H34N6O/c1-21(2)28(32-30(37)26-10-6-7-16-31-26)29-34-33-27-15-17-35(18-19-36(27)29)20-23-11-13-24(14-12-23)25-9-5-4-8-22(25)3/h4-14,16,21,28H,15,17-20H2,1-3H3,(H,32,37)
• InChIKey: VETACPNKTWDBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-methyl-1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]pyridine-2-carboxamide
• 别名: N-(2-methyl-1-{7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.357114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0976732
• LogD (pH = 7.4): 3.863638
• Log P: 4.5795646
• 摩尔折射率: 148.3911 cm^3
• 极化性: 57.33817 Å^3
• 极化表面积: 75.94 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: 4.2
• LOG S: -6.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6