3-cyclopropyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 667463
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H26N4O2/c1-26-17-6-2-4-14(10-17)12-24-9-3-5-16(13-24)21-20(25)19-11-18(22-23-19)15-7-8-15/h2,4,6,10-11,15-16H,3,5,7-9,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: ROWRUTRWNZEGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[1-(3-methoxybenzyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.71493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19835995
• LogD (pH = 7.4): 1.851603
• Log P: 2.2339246
• 摩尔折射率: 101.8948 cm^3
• 极化性: 38.649075 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.01
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5