4-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 453185
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1n(C)nc(c1Cl)C)C
• InChI: InChI=1S/C18H20ClN5O2/c1-12-16(19)17(23(3)21-12)18(25)22(2)10-13-9-20-24(11-13)14-6-5-7-15(8-14)26-4/h5-9,11H,10H2,1-4H3
• InChIKey: QLMDECAUARUHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0070806
• LogD (pH = 7.4): 2.007134
• Log P: 2.0071347
• 摩尔折射率: 112.5445 cm^3
• 极化性: 38.30994 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.11
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5