({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 562408
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCC1(CC1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H27N5/c1-5-8-22-11-17(16(4)21-22)10-19-12-18(6-7-18)13-23-15(3)9-14(2)20-23/h5,9,11,19H,1,6-8,10,12-13H2,2-4H3
• InChIKey: ROUFYRGPIHMDAA-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)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: ({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1680515
• LogD (pH = 7.4): 0.14746022
• Log P: 1.9504961
• 摩尔折射率: 116.5197 cm^3
• 极化性: 35.872185 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.35
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8