1-(methoxymethyl)-N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]cyclopropan-1-amine

• ChemBase编号: 690317
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: c1(c(nn(c1)CCC)C)CN(C1(CC1)COC)C
• Canonical SMILES: CCCn1nc(c(c1)CN(C1(COC)CC1)C)C
• InChI: InChI=1S/C14H25N3O/c1-5-8-17-10-13(12(2)15-17)9-16(3)14(6-7-14)11-18-4/h10H,5-9,11H2,1-4H3
• InChIKey: MODBVGHBWFVQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]cyclopropan-1-amine
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]cyclopropan-1-amine
• 别名: 1-(methoxymethyl)-N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69823307
• LogD (pH = 7.4): 1.0558374
• Log P: 1.6955609
• 摩尔折射率: 85.5125 cm^3
• 极化性: 28.71706 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 1.52
• LOG S: -1.32
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7