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

• ChemBase编号: 496526
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H29N5O/c30-24(20-6-3-7-20)25-12-10-22-26-27-23-11-13-28(14-15-29(22)23)17-18-8-9-19-4-1-2-5-21(19)16-18/h1-2,4-5,8-9,16,20H,3,6-7,10-15,17H2,(H,25,30)
• InChIKey: HAWQVQJYFSEDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06504872
• LogD (pH = 7.4): 1.6980892
• Log P: 2.3911602
• 摩尔折射率: 119.7324 cm^3
• 极化性: 46.58955 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6