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

• ChemBase编号: 551404
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1)F
• InChI: InChI=1S/C21H28FN5O2/c1-29-17-5-6-18(22)16(13-17)14-26-10-8-20-25-24-19(27(20)12-11-26)7-9-23-21(28)15-3-2-4-15/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,23,28)
• InChIKey: MUCGZQPYRAAWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-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-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[7-(2-fluoro-5-methoxybenzyl)-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: 15.275379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86701053
• LogD (pH = 7.4): 0.8583691
• Log P: 1.3867141
• 摩尔折射率: 109.9618 cm^3
• 极化性: 41.286697 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: 0.2
• LOG S: -3.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6