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

• ChemBase编号: 329776
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H]1CCN(C[C@@H]1Cc1ccccc1)C)C(C)C
• InChI: InChI=1S/C22H32N4O/c1-5-26-21(14-20(24-26)16(2)3)22(27)23-19-11-12-25(4)15-18(19)13-17-9-7-6-8-10-17/h6-10,14,16,18-19H,5,11-13,15H2,1-4H3,(H,23,27)/t18-,19+/m0/s1
• InChIKey: YXZCCRHMBFBELL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.515266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12366709
• LogD (pH = 7.4): 1.7987477
• Log P: 3.2116258
• 摩尔折射率: 121.919 cm^3
• 极化性: 42.31014 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6