methyl 1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclopropane-1-carboxylate

• ChemBase编号: 698411
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C21H25N3O3/c1-14-4-3-5-16(12-14)17-13-22-23-18(17)15-6-10-24(11-7-15)19(25)21(8-9-21)20(26)27-2/h3-5,12-13,15H,6-11H2,1-2H3,(H,22,23)
• InChIKey: UJNLULRPXPTANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxylate
• 别名: methyl 1-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclopropanecarboxylate

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6684618
• LogD (pH = 7.4): 2.6685274
• Log P: 2.6685283
• 摩尔折射率: 103.2507 cm^3
• 极化性: 40.617786 Å^3
• 极化表面积: 75.29 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: 1
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5