N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 362365
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)c1cnn2c1nccc2)C1CC1
• InChI: InChI=1S/C25H30N4O3/c1-31-22-12-9-18(15-23(22)32-20-7-4-2-3-5-8-20)17-28(19-10-11-19)25(30)21-16-27-29-14-6-13-26-24(21)29/h6,9,12-16,19-20H,2-5,7-8,10-11,17H2,1H3
• InChIKey: LOVXKTYEDUMFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0694957
• LogD (pH = 7.4): 4.0694995
• Log P: 4.0694995
• 摩尔折射率: 133.0108 cm^3
• 极化性: 46.820324 Å^3
• 极化表面积: 68.96 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: 6
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.88
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6