1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 506524
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CSc1[nH]nc(n1)C)C
• InChI: InChI=1S/C17H29N5OS/c1-12(2)15-10-22(8-4-7-21(15)9-14-5-6-14)16(23)11-24-17-18-13(3)19-20-17/h12,14-15H,4-11H2,1-3H3,(H,18,19,20)
• InChIKey: UEYFTEWBFOACOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.238819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0588661
• LogD (pH = 7.4): 0.47788215
• Log P: 1.1857817
• 摩尔折射率: 99.8958 cm^3
• 极化性: 38.15384 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6