N-cyclopropyl-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 779643
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C19H23N5O3/c1-27-17-5-3-2-4-15(17)24-12-13(10-21-24)19(26)23-9-8-20-11-16(23)18(25)22-14-6-7-14/h2-5,10,12,14,16,20H,6-9,11H2,1H3,(H,22,25)
• InChIKey: MEJISTYKFTXCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.678713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3361667
• LogD (pH = 7.4): 0.06934137
• Log P: 0.2356947
• 摩尔折射率: 100.2701 cm^3
• 极化性: 38.79218 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.07
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5