3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 352381
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n1c(n[nH]c1CCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1)Cl
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24ClN5O/c20-19-21-17(22-23-19)6-7-18(26)25-9-3-8-24(10-11-25)16-12-14-4-1-2-5-15(14)13-16/h1-2,4-5,16H,3,6-13H2,(H,21,22,23)
• InChIKey: VATGNINVLOCBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.199468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8957898
• LogD (pH = 7.4): 0.77698964
• Log P: 1.2721347
• 摩尔折射率: 104.6306 cm^3
• 极化性: 39.250927 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4