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

• ChemBase编号: 471604
• 分子式: C24H30FN5O3
• 平均质量: 455.5251032
• 单一同位素质量: 455.23326807
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)F)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C)F
• InChI: InChI=1S/C24H30FN5O3/c1-16(2)13-20(26-24(31)21-5-4-12-33-21)23-28-27-22-8-9-29(10-11-30(22)23)15-17-14-18(32-3)6-7-19(17)25/h4-7,12,14,16,20H,8-11,13,15H2,1-3H3,(H,26,31)
• InChIKey: NVRIVGBNUHLUPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45069787
• LogD (pH = 7.4): 2.16496
• Log P: 2.662632
• 摩尔折射率: 124.4911 cm^3
• 极化性: 46.43685 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.57
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6