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

• ChemBase编号: 639561
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(C(CN(C(=O)Cn2ncnc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C16H27N5O/c1-13(2)15-9-20(16(22)10-21-12-17-11-18-21)7-3-6-19(15)8-14-4-5-14/h11-15H,3-10H2,1-2H3
• InChIKey: UYHBILFKUJXSIH-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-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.574722
• LogD (pH = 7.4): -1.3356352
• Log P: 0.8247059
• 摩尔折射率: 98.1076 cm^3
• 极化性: 33.318844 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5