1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 712702
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C20H28N6O/c1-14(2)18-13-26(11-5-10-25(18)12-15-8-9-15)20(27)17-7-4-3-6-16(17)19-21-23-24-22-19/h3-4,6-7,14-15,18H,5,8-13H2,1-2H3,(H,21,22,23,24)
• InChIKey: SBZIEVABOVSKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[2-(1H-tetrazol-5-yl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 4.117183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5135568
• LogD (pH = 7.4): 0.5345371
• Log P: 0.5316825
• 摩尔折射率: 118.5639 cm^3
• 极化性: 40.668327 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5