N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 771369
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N5O/c1-23(13-18-16-7-3-8-17(16)21-22-18)19(25)15-6-2-5-14(11-15)12-24-10-4-9-20-24/h2,4-6,9-11H,3,7-8,12-13H2,1H3,(H,21,22)
• InChIKey: WJLQEOYOALPFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-methyl-3-(1H-pyrazol-1-ylmethyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.415905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.305245
• LogD (pH = 7.4): 2.3054767
• Log P: 2.3054795
• 摩尔折射率: 109.1363 cm^3
• 极化性: 36.043846 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.49
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5