3-(3-methoxyphenyl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 863377
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C(=O)NC(c2ncnn2C)CC(C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)8-16(18-20-11-22-25(18)3)23-19(26)15-10-21-24-17(15)13-6-5-7-14(9-13)27-4/h5-7,9-12,16H,8H2,1-4H3,(H,21,24)(H,23,26)
• InChIKey: XHIHCLZPRUMWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6995535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.588913
• LogD (pH = 7.4): 2.586847
• Log P: 2.589005
• 摩尔折射率: 115.1325 cm^3
• 极化性: 39.929802 Å^3
• 极化表面积: 97.72 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: 2
• Log P: 1.82
• LOG S: -3.44
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7