N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 542943
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H31N5O/c1-15-11-16(2)23(20-15)14-18(5-6-18)13-19-17(24)12-22-8-4-7-21(3)9-10-22/h11H,4-10,12-14H2,1-3H3,(H,19,24)
• InChIKey: ORORIIAAGPLNIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.671157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.865765
• LogD (pH = 7.4): -1.1240493
• Log P: 0.12038694
• 摩尔折射率: 108.2632 cm^3
• 极化性: 37.40389 Å^3
• 极化表面积: 53.4 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: 0.85
• LOG S: -2.35
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6