N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(3-methoxyphenyl)amino]-N-methylbutanamide

• ChemBase编号: 669872
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)C(Nc1cc(OC)ccc1)CC)C
• Canonical SMILES: CCC(C(=O)N(Cc1[nH]nc2c1CCC2)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H26N4O2/c1-4-16(20-13-7-5-8-14(11-13)25-3)19(24)23(2)12-18-15-9-6-10-17(15)21-22-18/h5,7-8,11,16,20H,4,6,9-10,12H2,1-3H3,(H,21,22)
• InChIKey: RJBFQSGKPRIYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(3-methoxyphenyl)amino]-N-methylbutanamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(3-methoxyphenyl)amino]-N-methylbutanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.661833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3273442
• LogD (pH = 7.4): 2.32828
• Log P: 2.328292
• 摩尔折射率: 100.068 cm^3
• 极化性: 37.28366 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7