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

• ChemBase编号: 642103
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)C#CC)CC2)C)nn(cc1)C
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H30N4O3/c1-5-7-23(29)28-14-10-19(11-15-28)22(17-18-8-6-9-20(16-18)31-4)27(3)24(30)21-12-13-26(2)25-21/h6,8-9,12-13,16,19,22H,10-11,14-15,17H2,1-4H3
• InChIKey: PZNAJCHZMXQXPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9562242
• LogD (pH = 7.4): 2.9562254
• Log P: 2.9562254
• 摩尔折射率: 132.1436 cm^3
• 极化性: 45.341454 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -4.66
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6