N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 663035
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C22H26N4OS/c1-15-8-9-21(28-15)19-13-20(25-24-19)22(27)23-18-10-11-26(2)14-17(18)12-16-6-4-3-5-7-16/h3-9,13,17-18H,10-12,14H2,1-2H3,(H,23,27)(H,24,25)/t17-,18+/m0/s1
• InChIKey: RHBIKCQSSMJXGE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3S*,4R*)-3-benzyl-1-methyl-4-piperidinyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.251969
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7273469
• LogD (pH = 7.4): 2.3906517
• Log P: 3.2855542
• 摩尔折射率: 114.8719 cm^3
• 极化性: 44.642986 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.49
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5