({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)(1-methoxypropan-2-yl)amine

• ChemBase编号: 376624
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(COC)C
• Canonical SMILES: COCC(NCC1(CC1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C14H25N3O/c1-11-7-13(3)17(16-11)10-14(5-6-14)9-15-12(2)8-18-4/h7,12,15H,5-6,8-10H2,1-4H3
• InChIKey: NGYRRMWRINPUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)(1-methoxypropan-2-yl)amine
• IUPAC传统名: ({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)(1-methoxypropan-2-yl)amine
• 别名: ({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)(2-methoxy-1-methylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9041661
• LogD (pH = 7.4): -1.0460235
• Log P: 1.3051424
• 摩尔折射率: 84.7118 cm^3
• 极化性: 28.641953 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.38
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7