1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 777851
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(Cn2nccc2)OCCC1)C)C
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H27N5O2/c1-14-17(15(2)21(3)20-14)6-7-18(24)22-9-5-11-25-16(12-22)13-23-10-4-8-19-23/h4,8,10,16H,5-7,9,11-13H2,1-3H3
• InChIKey: JWSMUZZXQZRPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-(1H-pyrazol-1-ylmethyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5829217
• LogD (pH = 7.4): 0.5855377
• Log P: 0.5855711
• 摩尔折射率: 118.8293 cm^3
• 极化性: 36.58937 Å^3
• 极化表面积: 65.18 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: 1.06
• LOG S: -2.62
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5