N-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 688863
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(C1CC1)Cc1ccncc1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN(C1CC1)Cc1ccncc1)Cl)C
• InChI: InChI=1S/C18H20ClN5O/c1-12-9-16(22-25-12)17-15(18(19)23(2)21-17)11-24(14-3-4-14)10-13-5-7-20-8-6-13/h5-9,14H,3-4,10-11H2,1-2H3
• InChIKey: MIVURNMFNIDZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine
• 别名: N-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0437996
• LogD (pH = 7.4): 2.4518933
• Log P: 2.616956
• 摩尔折射率: 108.9608 cm^3
• 极化性: 38.212303 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -0.88
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6