N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 603640
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCC1(CC1)Cn1nc(cc1C)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C21H30N4O2/c1-5-19(23-17-7-6-8-18(12-17)27-4)20(26)22-13-21(9-10-21)14-25-16(3)11-15(2)24-25/h6-8,11-12,19,23H,5,9-10,13-14H2,1-4H3,(H,22,26)
• InChIKey: WQNXQRKFVMPIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 15.431527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3996189
• LogD (pH = 7.4): 2.4027376
• Log P: 2.4027774
• 摩尔折射率: 119.0925 cm^3
• 极化性: 40.966175 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 9