2-methyl-N-{1-[7-(naphthalen-1-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

• ChemBase编号: 483377
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(ccc1)cccc3)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)NC(c1nnc2n1CCN(CC2)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C23H29N5O/c1-16(2)23(29)24-17(3)22-26-25-21-11-12-27(13-14-28(21)22)15-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,16-17H,11-15H2,1-3H3,(H,24,29)
• InChIKey: XVJZBHQPZDKNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[7-(naphthalen-1-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{1-[7-(naphthalen-1-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• 别名: 2-methyl-N-{1-[7-(1-naphthylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.196387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3453423
• LogD (pH = 7.4): 2.0999913
• Log P: 2.742069
• 摩尔折射率: 116.7281 cm^3
• 极化性: 45.47961 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.11
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4