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

• ChemBase编号: 410802
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C18H21N5O/c1-4-8-23-12-16(14(2)20-23)11-22(3)13-17-9-18(21-24-17)15-6-5-7-19-10-15/h4-7,9-10,12H,1,8,11,13H2,2-3H3
• InChIKey: NRNLUAAOQMIWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28141764
• LogD (pH = 7.4): 1.804469
• Log P: 2.0295455
• 摩尔折射率: 105.7977 cm^3
• 极化性: 36.870052 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.92
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7