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

• ChemBase编号: 480371
• 分子式: C20H28FN5O2
• 平均质量: 389.4670232
• 单一同位素质量: 389.22270338
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)OC)F)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C20H28FN5O2/c1-4-14(2)20(27)22-12-19-24-23-18-7-8-25(9-10-26(18)19)13-15-11-16(28-3)5-6-17(15)21/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,22,27)
• InChIKey: ZCMNUEOMTLUZSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• IUPAC传统名: N-({7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• 别名: N-{[7-(2-fluoro-5-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.910983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6369177
• LogD (pH = 7.4): 1.0875348
• Log P: 1.6134273
• 摩尔折射率: 107.0646 cm^3
• 极化性: 40.169888 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: 0.97
• LOG S: -2.87
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5