2-(4-methyl-1,4-diazepan-1-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 549899
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CN1CCN(CCC1)C)C(C)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H33N5O/c1-14(2)23(12-17-15(3)19-21(6)16(17)4)18(24)13-22-9-7-8-20(5)10-11-22/h14H,7-13H2,1-6H3
• InChIKey: GTXJTZCJEBUYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-isopropyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5406692
• LogD (pH = 7.4): -0.7983865
• Log P: 0.47228926
• 摩尔折射率: 111.0284 cm^3
• 极化性: 38.048378 Å^3
• 极化表面积: 44.61 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: 0.59
• LOG S: -2.15
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5