N-{1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 772107
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3nn(cc3)C)C)Cc3cc(OC)ccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C26H33N5O3S/c1-17-24(35-18(2)27-17)26(33)31-13-9-20(10-14-31)23(16-19-7-6-8-21(15-19)34-5)30(4)25(32)22-11-12-29(3)28-22/h6-8,11-12,15,20,23H,9-10,13-14,16H2,1-5H3
• InChIKey: XWHKQTIJLAJXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-[1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6142304
• LogD (pH = 7.4): 2.6143203
• Log P: 2.6143215
• 摩尔折射率: 148.1977 cm^3
• 极化性: 51.631123 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -5.12
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6