N-{3-[ethyl(methyl)amino]butyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 716575
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(ncc(c1)C(=O)NCCC(N(CC)C)C)c1c(OC)cccc1
• Canonical SMILES: CCN(C(CCNC(=O)c1cnn(c1)c1ccccc1OC)C)C
• InChI: InChI=1S/C18H26N4O2/c1-5-21(3)14(2)10-11-19-18(23)15-12-20-22(13-15)16-8-6-7-9-17(16)24-4/h6-9,12-14H,5,10-11H2,1-4H3,(H,19,23)
• InChIKey: OCCZEAIHPWMRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[ethyl(methyl)amino]butyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{3-[ethyl(methyl)amino]butyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-{3-[ethyl(methyl)amino]butyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.310996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6158193
• LogD (pH = 7.4): -0.58432573
• Log P: 1.8276967
• 摩尔折射率: 96.9099 cm^3
• 极化性: 37.181484 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8