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

• ChemBase编号: 521731
• 分子式: C21H30ClN5O3
• 平均质量: 435.9476
• 单一同位素质量: 435.20371753
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)C(NC(=O)C(C)C)C
• InChI: InChI=1S/C21H30ClN5O3/c1-13(2)21(28)23-14(3)20-25-24-17-8-9-26(10-11-27(17)20)12-15-6-7-16(29-4)19(30-5)18(15)22/h6-7,13-14H,8-12H2,1-5H3,(H,23,28)
• InChIKey: KFUYKECETQSVBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.486053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14640364
• LogD (pH = 7.4): 1.5609475
• Log P: 2.0412943
• 摩尔折射率: 118.0091 cm^3
• 极化性: 44.93149 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 0.76
• LOG S: -3.26
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4