N-[2-methyl-1-(7-{[3-(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: 334169
• 分子式: C30H34N6O
• 平均质量: 494.63056
• 单一同位素质量: 494.27940974
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: O=C(c1ccccn1)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C30H34N6O/c1-21(2)28(32-30(37)26-13-6-7-15-31-26)29-34-33-27-14-16-35(17-18-36(27)29)20-23-10-8-11-24(19-23)25-12-5-4-9-22(25)3/h4-13,15,19,21,28H,14,16-18,20H2,1-3H3,(H,32,37)
• InChIKey: SNOQQUKTUJJBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[3-(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-{[3-(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-3-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: 12.442224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1715763
• LogD (pH = 7.4): 3.9279933
• Log P: 4.5795646
• 摩尔折射率: 148.3911 cm^3
• 极化性: 57.33842 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: -6.51
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6