1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 716060
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)N2CCC(c3c(c4c(C)cccc4)cn[nH]3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C20H24N4O2/c1-13-4-2-3-5-15(13)16-12-22-23-17(16)14-6-10-24(11-7-14)19(26)20(8-9-20)18(21)25/h2-5,12,14H,6-11H2,1H3,(H2,21,25)(H,22,23)
• InChIKey: IDKFEVLYVQWPOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.339097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7156255
• LogD (pH = 7.4): 1.7156907
• Log P: 1.7156917
• 摩尔折射率: 100.3038 cm^3
• 极化性: 39.220413 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4